GENERAL INFO

Title: 000082652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52153
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: -310.616095878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7331 0.9461 -1.4468 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8669 -40.2803 -48.4145 1.0944 2.7158 0.9157

JOB |

Energies

Energy Value Units
SCF Done: -310.616098235 Eh
Zero-point correction 0.165216 Eh
Thermal correction to Energy 0.174283 Eh
Thermal correction to Enthalpy 0.175227 Eh
Thermal correction to Gibbs Free Energy 0.132552 Eh
Sum of electronic and zero-point Energies -310.450883 Eh
Sum of electronic and thermal Energies -310.441815 Eh
Sum of electronic and thermal Enthalpies -310.440871 Eh
Sum of electronic and thermal Free Energies -310.483546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7341 -0.5568 1.6355 1.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4618 -40.5862 -48.6791 -1.9045 -2.2253 -0.9823

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