GENERAL INFO

Title: 000254178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.928955505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1935 -2.0159 -0.8350 2.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0180 -67.9649 -62.6802 -4.1440 -1.6868 2.9739

JOB |

Energies

Energy Value Units
SCF Done: -499.928935968 Eh
Zero-point correction 0.189864 Eh
Thermal correction to Energy 0.201100 Eh
Thermal correction to Enthalpy 0.202044 Eh
Thermal correction to Gibbs Free Energy 0.152204 Eh
Sum of electronic and zero-point Energies -499.739072 Eh
Sum of electronic and thermal Energies -499.727836 Eh
Sum of electronic and thermal Enthalpies -499.726892 Eh
Sum of electronic and thermal Free Energies -499.776732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1894 1.9109 1.0576 2.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4494 -68.5302 -62.0693 3.5633 1.9727 2.3819

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