GENERAL INFO

Title: 000011509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7159
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: -310.642766576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3628 2.9488 -0.0290 2.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1773 -48.0619 -43.0906 -2.6501 0.0258 0.0577

JOB |

Energies

Energy Value Units
SCF Done: -310.642766303 Eh
Zero-point correction 0.165999 Eh
Thermal correction to Energy 0.174511 Eh
Thermal correction to Enthalpy 0.175455 Eh
Thermal correction to Gibbs Free Energy 0.132533 Eh
Sum of electronic and zero-point Energies -310.476768 Eh
Sum of electronic and thermal Energies -310.468255 Eh
Sum of electronic and thermal Enthalpies -310.467311 Eh
Sum of electronic and thermal Free Energies -310.510233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3708 -2.9479 -0.0051 2.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2080 -48.1776 -43.0900 2.7365 0.0066 -0.0192

Report data Creative Commons License
This HTML file Creative Commons License