GENERAL INFO

Title: 000106757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94331
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: -385.734092119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1075 -0.7092 -1.1766 1.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8888 -59.8860 -46.9704 8.1027 1.2296 0.4800

JOB |

Energies

Energy Value Units
SCF Done: -385.734059199 Eh
Zero-point correction 0.171393 Eh
Thermal correction to Energy 0.181137 Eh
Thermal correction to Enthalpy 0.182081 Eh
Thermal correction to Gibbs Free Energy 0.135862 Eh
Sum of electronic and zero-point Energies -385.562666 Eh
Sum of electronic and thermal Energies -385.552922 Eh
Sum of electronic and thermal Enthalpies -385.551978 Eh
Sum of electronic and thermal Free Energies -385.598197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0264 0.7503 1.2239 1.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4709 -60.3368 -46.9914 -7.7711 -0.9258 0.1734

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