GENERAL INFO

Title: 1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478926
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Paul
Formula: C10H16
Calculation type: Single point Structure
Method(s): RB3LYP RCCSD RMP4SDQ-FC RMP2-FC CBS-QB3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -390.780285529 Eh

Energy Value Units
HF -390.7802855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3451 -0.2708 -0.3339 0.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5820 -64.1510 -63.9845 -0.4983 1.2229 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -387.974572403 Eh

alpha-alpha T2 = 0.6041836280e-01 E2 = -0.1656338259e+00
alpha-beta T2 = 0.3503274518e+00 E2 = -0.9878432066e+00
beta-beta T2 = 0.6041836280e-01 E2 = -0.1656338259e+00
ANorm 0.1212915569e+01
E2 -0.1319110858e+01
EUMP2 -0.38929368326180e+03
Energy Value Units
HF -387.9745724 Eh
MP2 -389.2936833 Eh
MP3 -389.3731352 Eh
MP4D -389.4069566 Eh
MP4DQ -389.3786103 Eh
MP4SDQ -389.390679 Eh
CCSD -389.392404 Eh
CCSD(T) -389.4451366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3539 -0.2835 -0.3312 0.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5448 -65.1035 -64.7396 -0.5347 1.1825 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -387.996300791 Eh

alpha-alpha T2 = 0.6245868230e-01 E2 = -0.1718708611e+00
alpha-beta T2 = 0.3725560705e+00 E2 = -0.1079232996e+01
beta-beta T2 = 0.6245868230e-01 E2 = -0.1718708611e+00
ANorm 0.1223712971e+01
E2 -0.1422974718e+01
EUMP2 -0.38941927550868e+03
Energy Value Units
HF -387.9963008 Eh
MP2 -389.4192755 Eh
MP3 -389.5084103 Eh
MP4D -389.5439269 Eh
MP4DQ -389.5110804 Eh
MP4SDQ -389.5214062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3804 -0.2985 -0.3572 0.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3977 -64.9847 -64.6715 -0.5551 1.2866 -0.0521

JOB |

Energies

Energy Value Units
SCF Done: -388.092119888 Eh

alpha-alpha T2 = 0.6802935406e-01 E2 = -0.1946447432e+00
alpha-beta T2 = 0.4056615130e+00 E2 = -0.1265361355e+01
beta-beta T2 = 0.6802935406e-01 E2 = -0.1946447432e+00
ANorm 0.1241660268e+01
E2 -0.1654650841e+01
EUMP2 -0.38974677072843e+03
Energy Value Units
HF -388.0921199 Eh
MP2 -389.7467707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3905 -0.3039 -0.3685 0.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1980 -64.6810 -64.3155 -0.5815 1.3054 -0.0555

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