GENERAL INFO

Title: 000039902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25946
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: -385.774482971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4827 0.0004 1.7658 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5780 -52.8244 -49.4726 0.0002 -0.2176 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -385.774489758 Eh
Zero-point correction 0.173266 Eh
Thermal correction to Energy 0.181733 Eh
Thermal correction to Enthalpy 0.182677 Eh
Thermal correction to Gibbs Free Energy 0.141096 Eh
Sum of electronic and zero-point Energies -385.601223 Eh
Sum of electronic and thermal Energies -385.592757 Eh
Sum of electronic and thermal Enthalpies -385.591812 Eh
Sum of electronic and thermal Free Energies -385.633394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4943 -0.0001 1.7560 2.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5188 -52.8244 -49.5575 0.0000 -0.2572 0.0000

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