GENERAL INFO

Title: 000069963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49491
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: -310.603822924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1680 -0.5267 1.5211 1.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4996 -44.0828 -42.7577 -3.7413 6.0469 -0.2513

JOB |

Energies

Energy Value Units
SCF Done: -310.603794889 Eh
Zero-point correction 0.166705 Eh
Thermal correction to Energy 0.175870 Eh
Thermal correction to Enthalpy 0.176814 Eh
Thermal correction to Gibbs Free Energy 0.132121 Eh
Sum of electronic and zero-point Energies -310.437090 Eh
Sum of electronic and thermal Energies -310.427925 Eh
Sum of electronic and thermal Enthalpies -310.426981 Eh
Sum of electronic and thermal Free Energies -310.471674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1409 0.1766 1.6195 1.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0229 -44.1409 -42.9699 -2.3108 -6.7769 -0.1273

Report data Creative Commons License
This HTML file Creative Commons License