GENERAL INFO

Title: 000123451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2
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: -385.692316159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0010 4.0037 4.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8379 -48.2862 -54.7798 -0.1333 0.0000 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -385.692324211 Eh
Zero-point correction 0.169431 Eh
Thermal correction to Energy 0.179041 Eh
Thermal correction to Enthalpy 0.179985 Eh
Thermal correction to Gibbs Free Energy 0.136249 Eh
Sum of electronic and zero-point Energies -385.522893 Eh
Sum of electronic and thermal Energies -385.513283 Eh
Sum of electronic and thermal Enthalpies -385.512339 Eh
Sum of electronic and thermal Free Energies -385.556075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -4.0036 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8413 -48.2827 -55.2600 0.1509 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License