GENERAL INFO

Title: 000295971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O
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: -310.599019163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2465 1.3639 1.7012 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6417 -45.6678 -45.1404 2.5950 1.9389 -3.7215

JOB |

Energies

Energy Value Units
SCF Done: -310.599001810 Eh
Zero-point correction 0.167022 Eh
Thermal correction to Energy 0.175596 Eh
Thermal correction to Enthalpy 0.176540 Eh
Thermal correction to Gibbs Free Energy 0.133983 Eh
Sum of electronic and zero-point Energies -310.431980 Eh
Sum of electronic and thermal Energies -310.423406 Eh
Sum of electronic and thermal Enthalpies -310.422461 Eh
Sum of electronic and thermal Free Energies -310.465019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1868 -1.3740 1.7356 2.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5005 -45.8286 -45.2634 2.5309 -1.8726 3.8877

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