GENERAL INFO

Title: 000037109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23366
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: -310.610254844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7153 -0.7398 -0.6990 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9416 -45.2410 -43.8451 4.3125 0.8748 -1.3360

JOB |

Energies

Energy Value Units
SCF Done: -310.610250738 Eh
Zero-point correction 0.167965 Eh
Thermal correction to Energy 0.176129 Eh
Thermal correction to Enthalpy 0.177073 Eh
Thermal correction to Gibbs Free Energy 0.135600 Eh
Sum of electronic and zero-point Energies -310.442286 Eh
Sum of electronic and thermal Energies -310.434121 Eh
Sum of electronic and thermal Enthalpies -310.433177 Eh
Sum of electronic and thermal Free Energies -310.474651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7175 -0.7975 0.6261 1.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0237 -45.4696 -43.6785 -4.3992 0.6135 1.1637

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