GENERAL INFO

Title: 000075370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.951592533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5561 -0.1448 -0.0001 0.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3129 -50.2590 -69.9982 4.0725 0.0012 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -499.951592773 Eh
Zero-point correction 0.188269 Eh
Thermal correction to Energy 0.198847 Eh
Thermal correction to Enthalpy 0.199791 Eh
Thermal correction to Gibbs Free Energy 0.153161 Eh
Sum of electronic and zero-point Energies -499.763324 Eh
Sum of electronic and thermal Energies -499.752746 Eh
Sum of electronic and thermal Enthalpies -499.751802 Eh
Sum of electronic and thermal Free Energies -499.798432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5573 0.1402 0.0001 0.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4738 -50.1818 -69.9982 -3.8889 -0.0013 -0.0044

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