GENERAL INFO

Title: 000031219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20344
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: -538.018649724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4776 0.0382 1.5234 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0045 -64.0379 -75.4631 -0.1478 -5.7930 -0.3026

JOB |

Energies

Energy Value Units
SCF Done: -538.018648972 Eh
Zero-point correction 0.194788 Eh
Thermal correction to Energy 0.205132 Eh
Thermal correction to Enthalpy 0.206076 Eh
Thermal correction to Gibbs Free Energy 0.157348 Eh
Sum of electronic and zero-point Energies -537.823861 Eh
Sum of electronic and thermal Energies -537.813517 Eh
Sum of electronic and thermal Enthalpies -537.812573 Eh
Sum of electronic and thermal Free Energies -537.861301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4633 0.0241 -1.5374 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3884 -64.0333 -75.6040 0.0885 -5.4608 0.1974

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