GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ styrene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312049
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C8H8
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -307.608698213 Eh

Energy Value Units
HF -307.6086982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 0.0000 -0.1356 0.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8482 -53.8725 -42.6430 0.0000 -0.2418 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.271896819 Eh

Energy Value Units
HF -309.2718968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 -0.0000 -0.1372 0.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4432 -51.8652 -42.8397 -0.0000 -0.1716 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.271896819 Eh

Energy Value Units
HF -309.2718968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 0.0000 -0.1372 0.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4432 -51.8652 -42.8397 -0.0000 -0.1716 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.273875814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -0.0000 -0.1808 0.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5455 -52.0999 -42.7901 0.0000 0.0226 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.273875814 Eh
Zero-point correction 0.129655 Eh
Thermal correction to Energy 0.136602 Eh
Thermal correction to Enthalpy 0.137546 Eh
Thermal correction to Gibbs Free Energy 0.098236 Eh
Sum of electronic and zero-point Energies -309.144221 Eh
Sum of electronic and thermal Energies -309.137274 Eh
Sum of electronic and thermal Enthalpies -309.136330 Eh
Sum of electronic and thermal Free Energies -309.175639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -0.0000 -0.1808 0.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5455 -52.0999 -42.7901 0.0000 0.0226 0.0000

Report data Creative Commons License
This HTML file Creative Commons License