GENERAL INFO

Title: 000117738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.395649504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7170 1.5445 -0.1411 1.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7330 -72.2877 -68.9285 -4.5348 1.1913 0.7977

JOB |

Energies

Energy Value Units
SCF Done: -466.395632687 Eh
Zero-point correction 0.252346 Eh
Thermal correction to Energy 0.266597 Eh
Thermal correction to Enthalpy 0.267541 Eh
Thermal correction to Gibbs Free Energy 0.211862 Eh
Sum of electronic and zero-point Energies -466.143286 Eh
Sum of electronic and thermal Energies -466.129036 Eh
Sum of electronic and thermal Enthalpies -466.128092 Eh
Sum of electronic and thermal Free Energies -466.183770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7416 -1.5393 -0.0274 1.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6829 -72.4550 -68.8566 -4.3510 -0.7779 -0.6670

Report data Creative Commons License
This HTML file Creative Commons License