GENERAL INFO

Title: 000234988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137807
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: -461.855808609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9700 0.3773 2.5863 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3863 -56.4400 -62.7277 5.2517 -5.5454 1.3559

JOB |

Energies

Energy Value Units
SCF Done: -461.855808869 Eh
Zero-point correction 0.183735 Eh
Thermal correction to Energy 0.194077 Eh
Thermal correction to Enthalpy 0.195021 Eh
Thermal correction to Gibbs Free Energy 0.146750 Eh
Sum of electronic and zero-point Energies -461.672074 Eh
Sum of electronic and thermal Energies -461.661732 Eh
Sum of electronic and thermal Enthalpies -461.660788 Eh
Sum of electronic and thermal Free Energies -461.709059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1104 1.9591 1.4629 3.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9793 -58.2742 -61.0500 0.9925 -8.0942 -1.9848

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