GENERAL INFO

Title: 000144616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77068
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: -614.068383457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1139 -67.0515 -83.8032 -0.0018 7.2633 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -614.068397733 Eh
Zero-point correction 0.209568 Eh
Thermal correction to Energy 0.220258 Eh
Thermal correction to Enthalpy 0.221203 Eh
Thermal correction to Gibbs Free Energy 0.173800 Eh
Sum of electronic and zero-point Energies -613.858829 Eh
Sum of electronic and thermal Energies -613.848139 Eh
Sum of electronic and thermal Enthalpies -613.847195 Eh
Sum of electronic and thermal Free Energies -613.894598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5785 -67.0504 -84.3396 0.0001 -7.1805 0.0001

Report data Creative Commons License
This HTML file Creative Commons License