GENERAL INFO

Title: /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_PPrigidguess_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452088
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C52H76N4P2
Calculation type: Single point Structure
Method(s): UHF RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2912.60905241 Eh

Energy Value Units
H53CC 1.08529688 Eh
H54CC 1.08419402 Eh
H55CC 1.07893115 Eh
H56CC 1.08564807 Eh
H63CC 1.0829262 Eh
H64CC 1.08552146 Eh
H65CC 1.0836559 Eh
H66CC 1.08509928 Eh
C13CC 119.14263189 Eh
C23CC 119.06073997 Eh
H13CC 119.13891492 Eh
H23CC 119.47415428 Eh
C14CC 121.99722151 Eh
C24CC 121.68909969 Eh
H14CC 120.59929106 Eh
H24CC 120.44279151 Eh
C15CC 118.82854333 Eh
C25CC 119.02535709 Eh
H15CC 118.92622849 Eh
H25CC 119.01698036 Eh
C16CC 121.73780187 Eh
C26CC 121.6775554 Eh
C51CC 124.67670025 Eh
C61CC 123.39835995 Eh
C52CC 116.54598468 Eh
C62CC 116.75123386 Eh
H51CC 108.42836915 Eh
H61CC 108.01678408 Eh
H52CC 108.22083172 Eh
H62CC 107.95958736 Eh
C53CC 111.41944892 Eh
C63CC 111.48970658 Eh
C54CC 112.2123682 Eh
C64CC 112.63839266 Eh
C55CC 112.07468196 Eh
C65CC 112.08922426 Eh
C56CC 111.8974714 Eh
C66CC 111.42427471 Eh
H53ACC 110.26402214 Eh
H53BCC 112.20381984 Eh
H53CCC 111.2474608 Eh
H54ACC 111.65913233 Eh
H54BCC 110.27012378 Eh
H54CCC 111.16730065 Eh
H55ACC 109.93789184 Eh
H55BCC 111.80328721 Eh
H55CCC 111.50525824 Eh
H56ACC 110.16286085 Eh
H56BCC 113.00079952 Eh
H56CCC 110.86837989 Eh
H63ACC 110.13013901 Eh
H63BCC 110.79963744 Eh
H63CCC 112.73205652 Eh
H64ACC 109.77778268 Eh
H64BCC 111.81173518 Eh
H64CCC 111.88340177 Eh
H65ACC 110.60812582 Eh
H65BCC 111.52287116 Eh
H65CCC 111.06007975 Eh
H66ACC 110.16755596 Eh
H66BCC 111.23845915 Eh
H66CCC 112.07288093 Eh
C13CCN 175.98560079 Eh
C23CCN 175.68122753 Eh
H13CCC 178.6683124 Eh
H23CCC 180.33453596 Eh
C14CCC -2.56218887 Eh
C24CCC 0.21463929 Eh
H14CCC 181.10302878 Eh
H24CCC 179.39062517 Eh
C15CCC 0.91867072 Eh
C25CCC -1.51244957 Eh
H15CCC 180.57659231 Eh
H25CCC 181.56629112 Eh
C16CCC 0.96086274 Eh
C26CCC 0.0594305 Eh
C51CCN -2.26188475 Eh
C61CCN -1.16405204 Eh
C52CCC 180.49728793 Eh
C62CCC 185.32393591 Eh
H51CCC 5.57445058 Eh
H61CCC -16.77139573 Eh
H52CCC 7.54751593 Eh
H62CCC -2.31694907 Eh
C53CCC 123.19222629 Eh
C63CCC 102.03629406 Eh
C54CCC -112.07281654 Eh
C64CCC -135.34262018 Eh
C55CCC 125.23401628 Eh
C65CCC 116.16080629 Eh
C56CCC -112.19851612 Eh
C66CCC -118.9525758 Eh
H53ACCC 185.26451242 Eh
H53BCCC 65.94625979 Eh
H53CCCC -54.71599254 Eh
H54ACCC 297.63089151 Eh
H54BCCC 177.88351485 Eh
H54CCCC 58.30715603 Eh
H55ACCC 186.08127671 Eh
H55BCCC 67.06215976 Eh
H55CCCC -53.93674136 Eh
H56ACCC 172.69324186 Eh
H56BCCC 51.74774591 Eh
H56CCCC -68.49214652 Eh
H63ACCC 183.15732848 Eh
H63BCCC 64.12269758 Eh
H63CCCC -56.39862555 Eh
H64ACCC 171.91936513 Eh
H64BCCC 51.89996952 Eh
H64CCCC -69.5609398 Eh
H65ACCC 178.38851718 Eh
H65BCCC 58.90246219 Eh
H65CCCC -61.63954663 Eh
H66ACCC 173.78564902 Eh
H66BCCC 53.97376189 Eh
H66CCCC -66.58839366 Eh

Spin

S^2

S**2 before annihilation = 1.0206

JOB |

Energies

Energy Value Units
SCF Done: -2928.97504097 Eh

Energy Value Units
H53CC 1.09569442 Eh
H54CC 1.09533576 Eh
H55CC 1.09099282 Eh
H56CC 1.09645178 Eh
H63CC 1.0940069 Eh
H64CC 1.0966263 Eh
H65CC 1.09478481 Eh
H66CC 1.09600698 Eh
C13CC 119.07089933 Eh
C23CC 119.00105537 Eh
H13CC 118.8514625 Eh
H23CC 119.0976542 Eh
C14CC 122.06003673 Eh
C24CC 121.67419289 Eh
H14CC 120.576584 Eh
H24CC 120.45667606 Eh
C15CC 118.82417075 Eh
C25CC 119.06765715 Eh
H15CC 119.25103435 Eh
H25CC 119.24608809 Eh
C16CC 121.7491382 Eh
C26CC 121.7492573 Eh
C51CC 124.31669661 Eh
C61CC 122.98412392 Eh
C52CC 116.95750259 Eh
C62CC 117.12181087 Eh
H51CC 108.29244366 Eh
H61CC 107.61606787 Eh
H52CC 107.92733169 Eh
H62CC 107.95303906 Eh
C53CC 111.63808686 Eh
C63CC 111.51621635 Eh
C54CC 111.83957198 Eh
C64CC 112.48287689 Eh
C55CC 111.79631672 Eh
C65CC 111.91257789 Eh
C56CC 112.00169821 Eh
C66CC 111.39357324 Eh
H53ACC 110.36167319 Eh
H53BCC 112.06874449 Eh
H53CCC 111.24974565 Eh
H54ACC 111.44808934 Eh
H54BCC 110.52604869 Eh
H54CCC 111.04907444 Eh
H55ACC 110.10974455 Eh
H55BCC 111.63888492 Eh
H55CCC 111.45090597 Eh
H56ACC 110.44397772 Eh
H56BCC 112.85528661 Eh
H56CCC 110.66328928 Eh
H63ACC 110.37655397 Eh
H63BCC 110.63821831 Eh
H63CCC 112.57587048 Eh
H64ACC 109.99288656 Eh
H64BCC 111.67206183 Eh
H64CCC 111.77593133 Eh
H65ACC 110.71446267 Eh
H65BCC 111.36191862 Eh
H65CCC 111.07200187 Eh
H66ACC 110.34949073 Eh
H66BCC 111.25432193 Eh
H66CCC 111.78812568 Eh
C13CCN 176.03254317 Eh
C23CCN 175.35961466 Eh
H13CCC 178.98661315 Eh
H23CCC 180.54446854 Eh
C14CCC -2.53567949 Eh
C24CCC 0.79874156 Eh
H14CCC 181.46031039 Eh
H24CCC 179.35292752 Eh
C15CCC 1.68126322 Eh
C25CCC -1.32171117 Eh
H15CCC 179.61638447 Eh
H25CCC 181.41091971 Eh
C16CCC 0.68741777 Eh
C26CCC -0.30600605 Eh
C51CCN -2.70145775 Eh
C61CCN -2.5585264 Eh
C52CCC 178.12933462 Eh
C62CCC 184.99763064 Eh
H51CCC 5.53739753 Eh
H61CCC -15.86489282 Eh
H52CCC 6.52741501 Eh
H62CCC -0.78210544 Eh
C53CCC 123.40290292 Eh
C63CCC 102.71805572 Eh
C54CCC -111.73897361 Eh
C64CCC -134.19246762 Eh
C55CCC 123.77861686 Eh
C65CCC 117.44924307 Eh
C56CCC -113.24780907 Eh
C66CCC -117.70474459 Eh
H53ACCC 183.95261345 Eh
H53BCCC 64.5657061 Eh
H53CCCC -55.92342297 Eh
H54ACCC 298.15620938 Eh
H54BCCC 178.27116379 Eh
H54CCCC 58.46594593 Eh
H55ACCC 185.69901791 Eh
H55BCCC 66.54446846 Eh
H55CCCC -54.25832499 Eh
H56ACCC 175.45407761 Eh
H56BCCC 54.35946039 Eh
H56CCCC -65.59868532 Eh
H63ACCC 182.05348884 Eh
H63BCCC 62.92999797 Eh
H63CCCC -57.38235019 Eh
H64ACCC 172.14793657 Eh
H64BCCC 52.12200251 Eh
H64CCCC -69.11985743 Eh
H65ACCC 179.24683884 Eh
H65BCCC 59.69149346 Eh
H65CCCC -60.63563432 Eh
H66ACCC 175.69918326 Eh
H66BCCC 55.71468563 Eh
H66CCCC -64.57341611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1661 0.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.5962 -363.4474 -360.9760 2.7614 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2929.04584302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1661 0.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.7420 -374.4065 -371.4231 4.4887 0.0000 0.0000

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