GENERAL INFO

Title: 000136582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69486
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: -310.613269414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6375 1.8065 -1.0816 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0811 -45.9657 -42.9382 -4.2492 4.6738 1.8062

JOB |

Energies

Energy Value Units
SCF Done: -310.613254280 Eh
Zero-point correction 0.166033 Eh
Thermal correction to Energy 0.175377 Eh
Thermal correction to Enthalpy 0.176321 Eh
Thermal correction to Gibbs Free Energy 0.131552 Eh
Sum of electronic and zero-point Energies -310.447221 Eh
Sum of electronic and thermal Energies -310.437877 Eh
Sum of electronic and thermal Enthalpies -310.436933 Eh
Sum of electronic and thermal Free Energies -310.481703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7944 1.7476 -1.0739 2.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4769 -44.9361 -43.4747 -4.3134 4.7614 1.4295

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