GENERAL INFO

Title: 000077021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48339
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: -614.104156662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5700 -0.0002 2.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3007 -79.0957 -87.3006 0.0002 0.0042 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -614.104156665 Eh
Zero-point correction 0.207535 Eh
Thermal correction to Energy 0.219982 Eh
Thermal correction to Enthalpy 0.220926 Eh
Thermal correction to Gibbs Free Energy 0.168914 Eh
Sum of electronic and zero-point Energies -613.896622 Eh
Sum of electronic and thermal Energies -613.884175 Eh
Sum of electronic and thermal Enthalpies -613.883231 Eh
Sum of electronic and thermal Free Energies -613.935242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5700 0.0002 2.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3008 -79.1545 -87.3006 0.0000 0.0042 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License