GENERAL INFO

Title: 000291120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.890470732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9470 0.1497 0.9881 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1565 -58.7202 -63.4420 0.6186 4.6755 -0.6827

JOB |

Energies

Energy Value Units
SCF Done: -461.890491157 Eh
Zero-point correction 0.186287 Eh
Thermal correction to Energy 0.195589 Eh
Thermal correction to Enthalpy 0.196534 Eh
Thermal correction to Gibbs Free Energy 0.151594 Eh
Sum of electronic and zero-point Energies -461.704204 Eh
Sum of electronic and thermal Energies -461.694902 Eh
Sum of electronic and thermal Enthalpies -461.693958 Eh
Sum of electronic and thermal Free Energies -461.738898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9329 -0.1896 1.0089 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1105 -58.7697 -63.5842 0.7208 -4.6511 0.8544

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