GENERAL INFO

Title: 000169378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102836
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: -310.596637326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4024 -1.7357 0.9014 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2194 -49.1395 -40.9944 1.5709 -2.6216 1.0915

JOB |

Energies

Energy Value Units
SCF Done: -310.596604814 Eh
Zero-point correction 0.167865 Eh
Thermal correction to Energy 0.176311 Eh
Thermal correction to Enthalpy 0.177255 Eh
Thermal correction to Gibbs Free Energy 0.135198 Eh
Sum of electronic and zero-point Energies -310.428740 Eh
Sum of electronic and thermal Energies -310.420294 Eh
Sum of electronic and thermal Enthalpies -310.419349 Eh
Sum of electronic and thermal Free Energies -310.461407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 1.6411 -1.0224 1.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0520 -48.9514 -41.0772 -1.1478 2.6808 1.6927

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