GENERAL INFO

Title: 000297098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
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: -614.041466863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2750 -1.6290 -1.5111 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4303 -74.5541 -92.3872 -2.5825 -8.8388 3.3672

JOB |

Energies

Energy Value Units
SCF Done: -614.041443597 Eh
Zero-point correction 0.205978 Eh
Thermal correction to Energy 0.218560 Eh
Thermal correction to Enthalpy 0.219504 Eh
Thermal correction to Gibbs Free Energy 0.165216 Eh
Sum of electronic and zero-point Energies -613.835466 Eh
Sum of electronic and thermal Energies -613.822884 Eh
Sum of electronic and thermal Enthalpies -613.821940 Eh
Sum of electronic and thermal Free Energies -613.876228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1717 1.7968 -1.4001 2.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4530 -75.5558 -91.8121 -2.7676 9.4142 -1.7507

Report data Creative Commons License
This HTML file Creative Commons License