GENERAL INFO

Title: 000138771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71821
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: -385.696435159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.3599 -0.0001 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2278 -54.3826 -49.6431 0.0013 -1.3759 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -385.696436195 Eh
Zero-point correction 0.173509 Eh
Thermal correction to Energy 0.181821 Eh
Thermal correction to Enthalpy 0.182766 Eh
Thermal correction to Gibbs Free Energy 0.140353 Eh
Sum of electronic and zero-point Energies -385.522927 Eh
Sum of electronic and thermal Energies -385.514615 Eh
Sum of electronic and thermal Enthalpies -385.513671 Eh
Sum of electronic and thermal Free Energies -385.556083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.3599 -0.0001 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2082 -54.4047 -49.6627 -0.0008 -1.3221 0.0002

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