GENERAL INFO

Title: 000061370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44873
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: -310.609318975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9290 -0.2817 1.1518 2.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4413 -43.1079 -42.4055 0.1145 3.5107 -1.1437

JOB |

Energies

Energy Value Units
SCF Done: -310.609312102 Eh
Zero-point correction 0.166399 Eh
Thermal correction to Energy 0.175718 Eh
Thermal correction to Enthalpy 0.176662 Eh
Thermal correction to Gibbs Free Energy 0.131891 Eh
Sum of electronic and zero-point Energies -310.442913 Eh
Sum of electronic and thermal Energies -310.433594 Eh
Sum of electronic and thermal Enthalpies -310.432650 Eh
Sum of electronic and thermal Free Energies -310.477421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9245 -0.1220 -1.1868 2.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1971 -43.3983 -42.1921 -0.5796 3.4803 1.0089

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