GENERAL INFO

Title: 000069374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 2
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: -460.683198876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3127 0.4314 0.4519 1.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1506 -57.5995 -60.0104 -12.7598 3.9808 0.8768

JOB |

Energies

Energy Value Units
SCF Done: -460.683209116 Eh
Zero-point correction 0.161491 Eh
Thermal correction to Energy 0.171506 Eh
Thermal correction to Enthalpy 0.172450 Eh
Thermal correction to Gibbs Free Energy 0.125176 Eh
Sum of electronic and zero-point Energies -460.521719 Eh
Sum of electronic and thermal Energies -460.511703 Eh
Sum of electronic and thermal Enthalpies -460.510759 Eh
Sum of electronic and thermal Free Energies -460.558033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2888 -0.5053 -0.4440 1.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5759 -54.9008 -59.3975 13.3737 -2.2458 0.2700

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