GENERAL INFO

Title: 000109340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.866874721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6381 -0.7511 1.2095 2.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0180 -80.4821 -87.3857 3.5321 -4.8703 1.7540

JOB |

Energies

Energy Value Units
SCF Done: -618.866918005 Eh
Zero-point correction 0.291226 Eh
Thermal correction to Energy 0.308896 Eh
Thermal correction to Enthalpy 0.309840 Eh
Thermal correction to Gibbs Free Energy 0.243226 Eh
Sum of electronic and zero-point Energies -618.575692 Eh
Sum of electronic and thermal Energies -618.558022 Eh
Sum of electronic and thermal Enthalpies -618.557078 Eh
Sum of electronic and thermal Free Energies -618.623692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 -0.8538 -0.9982 2.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8311 -80.9335 -86.1918 -4.3029 -4.1011 -1.8471

Report data Creative Commons License
This HTML file Creative Commons License