GENERAL INFO

Title: 000032205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19697
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: -310.637229253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3798 0.2931 1.0825 1.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3841 -40.8625 -43.7047 -1.1714 1.2542 2.8816

JOB |

Energies

Energy Value Units
SCF Done: -310.637231421 Eh
Zero-point correction 0.169500 Eh
Thermal correction to Energy 0.177320 Eh
Thermal correction to Enthalpy 0.178265 Eh
Thermal correction to Gibbs Free Energy 0.137591 Eh
Sum of electronic and zero-point Energies -310.467732 Eh
Sum of electronic and thermal Energies -310.459911 Eh
Sum of electronic and thermal Enthalpies -310.458967 Eh
Sum of electronic and thermal Free Energies -310.499641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3841 0.2398 1.0902 1.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2348 -40.9825 -43.7107 -1.3843 1.1582 2.9344

Report data Creative Commons License
This HTML file Creative Commons License