GENERAL INFO

Title: 000013222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10190
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: -538.021402460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8099 1.2287 0.9225 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2924 -68.9079 -73.9128 1.3502 0.0482 -5.3356

JOB |

Energies

Energy Value Units
SCF Done: -538.021406230 Eh
Zero-point correction 0.195033 Eh
Thermal correction to Energy 0.206602 Eh
Thermal correction to Enthalpy 0.207546 Eh
Thermal correction to Gibbs Free Energy 0.157102 Eh
Sum of electronic and zero-point Energies -537.826373 Eh
Sum of electronic and thermal Energies -537.814804 Eh
Sum of electronic and thermal Enthalpies -537.813860 Eh
Sum of electronic and thermal Free Energies -537.864304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8318 1.1908 0.9524 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5435 -68.5691 -74.3152 1.6405 0.4455 -5.1941

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