GENERAL INFO

Title: 000023400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16088
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: -461.869112954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6058 -0.8545 -1.7150 2.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6516 -58.2904 -63.2702 -3.0516 -0.3328 1.4437

JOB |

Energies

Energy Value Units
SCF Done: -461.869096780 Eh
Zero-point correction 0.183149 Eh
Thermal correction to Energy 0.193771 Eh
Thermal correction to Enthalpy 0.194715 Eh
Thermal correction to Gibbs Free Energy 0.145906 Eh
Sum of electronic and zero-point Energies -461.685948 Eh
Sum of electronic and thermal Energies -461.675326 Eh
Sum of electronic and thermal Enthalpies -461.674381 Eh
Sum of electronic and thermal Free Energies -461.723191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6267 1.2208 -1.4540 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2277 -57.8916 -63.6337 -2.8130 -0.8384 -0.1682

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