GENERAL INFO

Title: 000092174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
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: -310.593196292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9389 2.0963 -0.6539 2.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5030 -46.8143 -43.9634 -4.2849 1.7190 1.8675

JOB |

Energies

Energy Value Units
SCF Done: -310.593183406 Eh
Zero-point correction 0.166123 Eh
Thermal correction to Energy 0.174665 Eh
Thermal correction to Enthalpy 0.175609 Eh
Thermal correction to Gibbs Free Energy 0.133999 Eh
Sum of electronic and zero-point Energies -310.427060 Eh
Sum of electronic and thermal Energies -310.418519 Eh
Sum of electronic and thermal Enthalpies -310.417574 Eh
Sum of electronic and thermal Free Energies -310.459185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2339 -1.9670 -0.5587 2.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0460 -46.1526 -43.1768 4.9077 0.9652 -0.4977

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