GENERAL INFO

Title: 000089772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57823
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: -538.025707623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1116 -0.3695 1.4625 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2164 -64.1444 -78.9007 0.9375 5.4525 -1.6877

JOB |

Energies

Energy Value Units
SCF Done: -538.025713559 Eh
Zero-point correction 0.193204 Eh
Thermal correction to Energy 0.205795 Eh
Thermal correction to Enthalpy 0.206739 Eh
Thermal correction to Gibbs Free Energy 0.153713 Eh
Sum of electronic and zero-point Energies -537.832510 Eh
Sum of electronic and thermal Energies -537.819919 Eh
Sum of electronic and thermal Enthalpies -537.818975 Eh
Sum of electronic and thermal Free Energies -537.872001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0696 -0.2283 -1.4934 1.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0840 -64.5470 -78.6870 -1.6300 4.9043 2.7853

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