GENERAL INFO

Title: 000050543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32806
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: -310.604605410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6105 1.0864 -0.9754 1.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0517 -42.8373 -46.3536 3.2249 -1.2714 -0.8127

JOB |

Energies

Energy Value Units
SCF Done: -310.604600804 Eh
Zero-point correction 0.165627 Eh
Thermal correction to Energy 0.175208 Eh
Thermal correction to Enthalpy 0.176152 Eh
Thermal correction to Gibbs Free Energy 0.130869 Eh
Sum of electronic and zero-point Energies -310.438974 Eh
Sum of electronic and thermal Energies -310.429393 Eh
Sum of electronic and thermal Enthalpies -310.428449 Eh
Sum of electronic and thermal Free Energies -310.473732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6563 -1.2949 0.6300 1.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7957 -43.0640 -46.3012 -3.2375 0.4509 0.0880

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