GENERAL INFO

Title: 000074365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
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: -310.612774275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9424 0.2417 1.6701 1.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7903 -41.3176 -46.7731 2.6175 5.3698 -2.7061

JOB |

Energies

Energy Value Units
SCF Done: -310.612763700 Eh
Zero-point correction 0.165925 Eh
Thermal correction to Energy 0.175432 Eh
Thermal correction to Enthalpy 0.176376 Eh
Thermal correction to Gibbs Free Energy 0.131386 Eh
Sum of electronic and zero-point Energies -310.446838 Eh
Sum of electronic and thermal Energies -310.437332 Eh
Sum of electronic and thermal Enthalpies -310.436387 Eh
Sum of electronic and thermal Free Energies -310.481378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9506 -0.2679 1.6612 1.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6622 -40.2861 -47.7490 1.0198 5.8101 -0.7593

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