GENERAL INFO

Title: 000277914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177352
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: -614.133958928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1846 -1.3536 -0.0778 3.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1426 -77.9806 -84.7642 -8.7138 0.3429 -0.3377

JOB |

Energies

Energy Value Units
SCF Done: -614.133953401 Eh
Zero-point correction 0.208296 Eh
Thermal correction to Energy 0.220472 Eh
Thermal correction to Enthalpy 0.221416 Eh
Thermal correction to Gibbs Free Energy 0.168948 Eh
Sum of electronic and zero-point Energies -613.925658 Eh
Sum of electronic and thermal Energies -613.913482 Eh
Sum of electronic and thermal Enthalpies -613.912537 Eh
Sum of electronic and thermal Free Energies -613.965006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 -1.3611 -0.2006 3.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1338 -78.1278 -84.7826 -8.8133 -0.1605 0.0275

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