GENERAL INFO

Title: Monoterpenes-05-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193097
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -390.713320981 Eh
Zero-point correction 0.233780 Eh
Thermal correction to Energy 0.244788 Eh
Thermal correction to Enthalpy 0.245732 Eh
Thermal correction to Gibbs Free Energy 0.197363 Eh
Sum of electronic and zero-point Energies -390.479541 Eh
Sum of electronic and thermal Energies -390.468533 Eh
Sum of electronic and thermal Enthalpies -390.467589 Eh
Sum of electronic and thermal Free Energies -390.515958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 -0.0065 -0.0125 0.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2872 -61.2617 -63.9664 -0.9474 -0.5288 0.9788

JOB |

Energies

Energy Value Units
SCF Done: -390.713320981 Eh
Zero-point correction 0.233780 Eh
Thermal correction to Energy 0.244788 Eh
Thermal correction to Enthalpy 0.245732 Eh
Thermal correction to Gibbs Free Energy 0.197363 Eh
Sum of electronic and zero-point Energies -390.479541 Eh
Sum of electronic and thermal Energies -390.468533 Eh
Sum of electronic and thermal Enthalpies -390.467589 Eh
Sum of electronic and thermal Free Energies -390.515958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 -0.0065 -0.0125 0.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2871 -61.2617 -63.9664 -0.9474 -0.5288 0.9788

JOB |

Energies

Energy Value Units
SCF Done: -387.975322391 Eh

alpha-alpha T2 = 0.5621837476e-01 E2 = -0.1599507463e+00
alpha-beta T2 = 0.3363495760e+00 E2 = -0.9733035730e+00
beta-beta T2 = 0.5621837476e-01 E2 = -0.1599507463e+00
ANorm 0.1203655401e+01
E2 -0.1293205066e+01
EUMP2 -0.38926852745664e+03
Energy Value Units
HF -387.9753224 Eh
MP2 -389.2685275 Eh
MP3 -389.3477328 Eh
MP4D -389.3804079 Eh
MP4DQ -389.3536799 Eh
MP4SDTQ -389.4154738 Eh
MP4SDQ -389.3655245 Eh
CCSD -389.3674166 Eh
CCSD(T) -389.418112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0225 -0.0074 -0.0187 0.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2372 -61.9049 -65.7948 -0.7650 -0.5914 1.2258

JOB |

Energies

Energy Value Units
SCF Done: -387.981949326 Eh

alpha-alpha T2 = 0.5787602374e-01 E2 = -0.1621296058e+00
alpha-beta T2 = 0.3415313361e+00 E2 = -0.9814481463e+00
beta-beta T2 = 0.5787602374e-01 E2 = -0.1621296058e+00
ANorm 0.1207179930e+01
E2 -0.1305707358e+01
EUMP2 -0.38928765668374e+03
Energy Value Units
HF -387.9819493 Eh
MP2 -389.2876567 Eh
MP3 -389.3657248 Eh
MP4D -389.3987566 Eh
MP4DQ -389.3711633 Eh
MP4SDQ -389.3835842 Eh
MP4SDTQ -389.4357416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 0.0040 -0.0374 0.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9870 -62.6335 -66.8956 -0.9330 -0.7180 1.3524

JOB |

Energies

Energy Value Units
SCF Done: -388.021310651 Eh

alpha-alpha T2 = 0.6484291701e-01 E2 = -0.1867599057e+00
alpha-beta T2 = 0.3893253065e+00 E2 = -0.1214056656e+01
beta-beta T2 = 0.6484291701e-01 E2 = -0.1867599057e+00
ANorm 0.1232481700e+01
E2 -0.1587576468e+01
EUMP2 -0.38960888711814e+03
Energy Value Units
HF -388.0213107 Eh
MP2 -389.6088871 Eh
MP3 -389.6974413 Eh
MP4D -389.7339093 Eh
MP4DQ -389.6927544 Eh
MP4SDQ -389.7040221 Eh
MP4SDTQ -389.7744067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0258 -0.0084 -0.0211 0.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9497 -61.5371 -65.0752 -0.8903 -0.5966 1.2048

JOB |

Energies

Energy Value Units
SCF Done: -388.098968014 Eh

alpha-alpha T2 = 0.6917907359e-01 E2 = -0.2168036518e+00
alpha-beta T2 = 0.4154479975e+00 E2 = -0.1672324864e+01
beta-beta T2 = 0.6917907359e-01 E2 = -0.2168036518e+00
ANorm 0.1246517607e+01
E2 -0.2105932168e+01
EUMP2 -0.39020490018218e+03
Energy Value Units
HF -388.098968 Eh
MP2 -390.2049002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 -0.0031 -0.0332 0.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5151 -62.0955 -66.2118 -1.0685 -0.7215 1.3463

JOB |

Energies

Energy Value Units
SCF Done: -388.129733814 Eh

Energy Value Units
HF -388.1297338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0516 -0.0072 -0.0358 0.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5551 -62.1560 -66.1123 -1.0525 -0.7132 1.3127

JOB |

Energies

Energy Value Units
SCF Done: -388.135743072 Eh

Energy Value Units
HF -388.1357431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 -0.0078 -0.0359 0.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5617 -62.1460 -66.0893 -1.0582 -0.7130 1.3104

Report data Creative Commons License
This HTML file Creative Commons License