GENERAL INFO

Title: 000117721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90403
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: -310.632999492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9444 -1.5890 0.7183 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8340 -46.4693 -44.0471 3.8233 -1.3598 0.9628

JOB |

Energies

Energy Value Units
SCF Done: -310.633006795 Eh
Zero-point correction 0.170361 Eh
Thermal correction to Energy 0.177532 Eh
Thermal correction to Enthalpy 0.178476 Eh
Thermal correction to Gibbs Free Energy 0.139645 Eh
Sum of electronic and zero-point Energies -310.462646 Eh
Sum of electronic and thermal Energies -310.455475 Eh
Sum of electronic and thermal Enthalpies -310.454530 Eh
Sum of electronic and thermal Free Energies -310.493362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8943 1.6043 0.7479 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6523 -46.7002 -44.1145 3.7676 1.4348 -1.0926

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