GENERAL INFO

Title: 000220834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133107
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: -461.867983205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 0.4770 0.1218 0.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1696 -57.8187 -62.9573 -5.4912 2.1718 -1.0851

JOB |

Energies

Energy Value Units
SCF Done: -461.867988260 Eh
Zero-point correction 0.182225 Eh
Thermal correction to Energy 0.192633 Eh
Thermal correction to Enthalpy 0.193577 Eh
Thermal correction to Gibbs Free Energy 0.147688 Eh
Sum of electronic and zero-point Energies -461.685763 Eh
Sum of electronic and thermal Energies -461.675356 Eh
Sum of electronic and thermal Enthalpies -461.674412 Eh
Sum of electronic and thermal Free Energies -461.720300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4179 0.5129 0.1534 0.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0271 -56.7952 -63.1838 -5.6112 1.6789 -0.8766

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