GENERAL INFO

Title: 000121808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92238
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: -385.743728817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0159 -2.2138 -0.5485 4.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1331 -50.0800 -46.4678 2.8715 1.7456 0.2222

JOB |

Energies

Energy Value Units
SCF Done: -385.743731843 Eh
Zero-point correction 0.170445 Eh
Thermal correction to Energy 0.180795 Eh
Thermal correction to Enthalpy 0.181740 Eh
Thermal correction to Gibbs Free Energy 0.134102 Eh
Sum of electronic and zero-point Energies -385.573287 Eh
Sum of electronic and thermal Energies -385.562936 Eh
Sum of electronic and thermal Enthalpies -385.561992 Eh
Sum of electronic and thermal Free Energies -385.609630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9456 2.1840 0.9955 4.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9997 -50.3931 -46.6336 -2.8753 -2.2538 -0.4169

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