GENERAL INFO

Title: 000141082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -309.416915122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2038 2.8736 -0.6927 2.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5645 -45.2307 -43.5084 2.5934 -0.2275 0.9637

JOB |

Energies

Energy Value Units
SCF Done: -309.416911482 Eh
Zero-point correction 0.142845 Eh
Thermal correction to Energy 0.151606 Eh
Thermal correction to Enthalpy 0.152550 Eh
Thermal correction to Gibbs Free Energy 0.108177 Eh
Sum of electronic and zero-point Energies -309.274067 Eh
Sum of electronic and thermal Energies -309.265305 Eh
Sum of electronic and thermal Enthalpies -309.264361 Eh
Sum of electronic and thermal Free Energies -309.308735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1312 -2.9258 0.4491 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7055 -45.4483 -43.1480 2.3102 -0.7017 0.0811

Report data Creative Commons License
This HTML file Creative Commons License