GENERAL INFO

Title: 000036581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23717
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: -538.025790330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2382 4.3219 -0.0003 5.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3378 -64.5768 -73.2103 -3.5523 0.0019 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -538.025798649 Eh
Zero-point correction 0.193108 Eh
Thermal correction to Energy 0.205755 Eh
Thermal correction to Enthalpy 0.206699 Eh
Thermal correction to Gibbs Free Energy 0.154689 Eh
Sum of electronic and zero-point Energies -537.832690 Eh
Sum of electronic and thermal Energies -537.820044 Eh
Sum of electronic and thermal Enthalpies -537.819100 Eh
Sum of electronic and thermal Free Energies -537.871109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1635 4.3769 -0.0003 5.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3654 -64.9832 -73.2103 -3.9253 0.0013 0.0001

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