GENERAL INFO

Title: 000087085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.023732839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8175 0.8038 -1.2494 1.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8993 -67.3480 -72.9910 3.5404 -5.1958 5.5355

JOB |

Energies

Energy Value Units
SCF Done: -538.023742017 Eh
Zero-point correction 0.194546 Eh
Thermal correction to Energy 0.206779 Eh
Thermal correction to Enthalpy 0.207724 Eh
Thermal correction to Gibbs Free Energy 0.154548 Eh
Sum of electronic and zero-point Energies -537.829196 Eh
Sum of electronic and thermal Energies -537.816963 Eh
Sum of electronic and thermal Enthalpies -537.816018 Eh
Sum of electronic and thermal Free Energies -537.869194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 -0.4389 1.3827 1.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3297 -64.7995 -74.8724 -2.1072 6.1068 3.1967

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