GENERAL INFO

Title: 000266801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -538.014150137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7941 1.6005 -0.1414 2.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3992 -63.8301 -74.0050 5.2704 -1.2369 -0.2169

JOB |

Energies

Energy Value Units
SCF Done: -538.014194312 Eh
Zero-point correction 0.195977 Eh
Thermal correction to Energy 0.207129 Eh
Thermal correction to Enthalpy 0.208073 Eh
Thermal correction to Gibbs Free Energy 0.159947 Eh
Sum of electronic and zero-point Energies -537.818217 Eh
Sum of electronic and thermal Energies -537.807066 Eh
Sum of electronic and thermal Enthalpies -537.806121 Eh
Sum of electronic and thermal Free Energies -537.854247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6570 1.7434 0.1294 2.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1405 -62.8864 -74.0078 -5.5130 -1.1736 0.1907

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