GENERAL INFO

Title: 000185672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -614.114296349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1087 4.6187 0.1900 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3243 -80.4104 -83.0891 12.3415 -0.2438 0.3461

JOB |

Energies

Energy Value Units
SCF Done: -614.114293218 Eh
Zero-point correction 0.206407 Eh
Thermal correction to Energy 0.218784 Eh
Thermal correction to Enthalpy 0.219728 Eh
Thermal correction to Gibbs Free Energy 0.167075 Eh
Sum of electronic and zero-point Energies -613.907886 Eh
Sum of electronic and thermal Energies -613.895509 Eh
Sum of electronic and thermal Enthalpies -613.894565 Eh
Sum of electronic and thermal Free Energies -613.947218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0511 -4.6458 -0.1584 5.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8081 -80.9530 -83.0848 -12.1499 0.4288 0.2724

Report data Creative Commons License
This HTML file Creative Commons License