GENERAL INFO

Title: 000137673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2
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: -385.745421111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6299 1.8666 -0.0044 2.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8105 -50.0745 -51.0903 -3.0462 0.0010 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -385.745415642 Eh
Zero-point correction 0.169914 Eh
Thermal correction to Energy 0.179420 Eh
Thermal correction to Enthalpy 0.180365 Eh
Thermal correction to Gibbs Free Energy 0.135044 Eh
Sum of electronic and zero-point Energies -385.575502 Eh
Sum of electronic and thermal Energies -385.565995 Eh
Sum of electronic and thermal Enthalpies -385.565051 Eh
Sum of electronic and thermal Free Energies -385.610372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5942 -1.8971 0.0052 2.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7370 -50.3951 -51.0903 2.9984 0.0008 0.0028

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