GENERAL INFO

Title: 000015360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12497
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: -310.610079368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1107 0.2442 1.7045 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7037 -42.9585 -46.1520 -1.3849 -5.9048 1.3727

JOB |

Energies

Energy Value Units
SCF Done: -310.610068004 Eh
Zero-point correction 0.165705 Eh
Thermal correction to Energy 0.175269 Eh
Thermal correction to Enthalpy 0.176213 Eh
Thermal correction to Gibbs Free Energy 0.130872 Eh
Sum of electronic and zero-point Energies -310.444363 Eh
Sum of electronic and thermal Energies -310.434799 Eh
Sum of electronic and thermal Enthalpies -310.433855 Eh
Sum of electronic and thermal Free Energies -310.479196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 -0.7581 1.5493 1.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1795 -42.1993 -46.5092 -3.2459 5.3609 -0.4507

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