GENERAL INFO

Title: 000136791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69305
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: -310.636801989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6655 -1.8142 0.7562 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1662 -46.9155 -44.1873 0.8095 0.1134 1.0571

JOB |

Energies

Energy Value Units
SCF Done: -310.636837719 Eh
Zero-point correction 0.168718 Eh
Thermal correction to Energy 0.176496 Eh
Thermal correction to Enthalpy 0.177440 Eh
Thermal correction to Gibbs Free Energy 0.137096 Eh
Sum of electronic and zero-point Energies -310.468120 Eh
Sum of electronic and thermal Energies -310.460342 Eh
Sum of electronic and thermal Enthalpies -310.459398 Eh
Sum of electronic and thermal Free Energies -310.499741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 1.3605 1.4333 2.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0951 -45.7575 -45.4285 0.6398 0.1629 -1.7487

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