GENERAL INFO

Title: 000229698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.804628048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3453 -1.0869 -1.3018 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7987 -76.4095 -78.3926 0.6335 -3.8838 -3.9439

JOB |

Energies

Energy Value Units
SCF Done: -542.804564711 Eh
Zero-point correction 0.281726 Eh
Thermal correction to Energy 0.296615 Eh
Thermal correction to Enthalpy 0.297559 Eh
Thermal correction to Gibbs Free Energy 0.239483 Eh
Sum of electronic and zero-point Energies -542.522839 Eh
Sum of electronic and thermal Energies -542.507950 Eh
Sum of electronic and thermal Enthalpies -542.507006 Eh
Sum of electronic and thermal Free Energies -542.565082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5683 -1.1903 1.1204 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6370 -77.3383 -77.6533 1.6394 -4.3943 3.0452

Report data Creative Commons License
This HTML file Creative Commons License