GENERAL INFO

Title: 000065427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.887573405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0068 -5.7508 -0.0384 5.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7479 -70.0208 -59.6354 -4.9239 -1.0838 0.0768

JOB |

Energies

Energy Value Units
SCF Done: -461.887560808 Eh
Zero-point correction 0.182316 Eh
Thermal correction to Energy 0.193355 Eh
Thermal correction to Enthalpy 0.194299 Eh
Thermal correction to Gibbs Free Energy 0.145573 Eh
Sum of electronic and zero-point Energies -461.705245 Eh
Sum of electronic and thermal Energies -461.694206 Eh
Sum of electronic and thermal Enthalpies -461.693262 Eh
Sum of electronic and thermal Free Energies -461.741988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1861 -5.7163 -0.0626 5.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3683 -71.0800 -59.6350 -4.4502 -1.0971 -0.0827

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