GENERAL INFO

Title: 000008892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -385.806292072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5106 -1.4297 -0.0273 1.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5517 -55.6639 -48.6674 2.7436 0.0655 -0.1556

JOB |

Energies

Energy Value Units
SCF Done: -385.806293237 Eh
Zero-point correction 0.171597 Eh
Thermal correction to Energy 0.181590 Eh
Thermal correction to Enthalpy 0.182535 Eh
Thermal correction to Gibbs Free Energy 0.135027 Eh
Sum of electronic and zero-point Energies -385.634696 Eh
Sum of electronic and thermal Energies -385.624703 Eh
Sum of electronic and thermal Enthalpies -385.623759 Eh
Sum of electronic and thermal Free Energies -385.671266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5080 -1.4309 0.0026 1.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6194 -55.7273 -48.6640 2.8440 0.0089 -0.0021

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