GENERAL INFO

Title: 000220212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O2
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: -385.767101821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4866 -2.2100 0.9574 4.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3311 -54.5551 -48.9470 -5.3748 1.2055 -0.5428

JOB |

Energies

Energy Value Units
SCF Done: -385.767087456 Eh
Zero-point correction 0.169968 Eh
Thermal correction to Energy 0.180342 Eh
Thermal correction to Enthalpy 0.181286 Eh
Thermal correction to Gibbs Free Energy 0.134067 Eh
Sum of electronic and zero-point Energies -385.597120 Eh
Sum of electronic and thermal Energies -385.586746 Eh
Sum of electronic and thermal Enthalpies -385.585802 Eh
Sum of electronic and thermal Free Energies -385.633021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3713 -2.4077 -0.8917 4.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1259 -55.3592 -48.9193 5.4414 1.1293 0.6104

Report data Creative Commons License
This HTML file Creative Commons License