GENERAL INFO

Title: 000011265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7353
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: -310.643138338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4443 2.3238 -1.7951 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4811 -46.6574 -45.0432 0.8939 -1.1798 2.3435

JOB |

Energies

Energy Value Units
SCF Done: -310.643129908 Eh
Zero-point correction 0.166054 Eh
Thermal correction to Energy 0.175399 Eh
Thermal correction to Enthalpy 0.176343 Eh
Thermal correction to Gibbs Free Energy 0.131518 Eh
Sum of electronic and zero-point Energies -310.477076 Eh
Sum of electronic and thermal Energies -310.467731 Eh
Sum of electronic and thermal Enthalpies -310.466787 Eh
Sum of electronic and thermal Free Energies -310.511612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4126 2.0941 -2.0650 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4654 -46.1975 -45.6560 0.7255 -1.2643 2.5502

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