GENERAL INFO

Title: 000221250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129797
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: -461.832607864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7304 -0.8977 1.6084 1.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1208 -55.4483 -63.3444 -1.2455 4.6256 0.9343

JOB |

Energies

Energy Value Units
SCF Done: -461.832605931 Eh
Zero-point correction 0.178537 Eh
Thermal correction to Energy 0.191021 Eh
Thermal correction to Enthalpy 0.191965 Eh
Thermal correction to Gibbs Free Energy 0.139855 Eh
Sum of electronic and zero-point Energies -461.654069 Eh
Sum of electronic and thermal Energies -461.641585 Eh
Sum of electronic and thermal Enthalpies -461.640641 Eh
Sum of electronic and thermal Free Energies -461.692751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6862 -0.7858 1.6847 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7136 -55.4614 -63.9179 -1.1083 4.1772 0.6049

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