GENERAL INFO

Title: 000103606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.308367522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2975 -1.0425 2.0979 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6139 -90.4299 -93.1513 0.6811 -8.2695 -0.6084

JOB |

Energies

Energy Value Units
SCF Done: -659.308309915 Eh
Zero-point correction 0.347711 Eh
Thermal correction to Energy 0.364300 Eh
Thermal correction to Enthalpy 0.365244 Eh
Thermal correction to Gibbs Free Energy 0.302640 Eh
Sum of electronic and zero-point Energies -658.960599 Eh
Sum of electronic and thermal Energies -658.944010 Eh
Sum of electronic and thermal Enthalpies -658.943066 Eh
Sum of electronic and thermal Free Energies -659.005669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2592 1.4723 -1.8275 2.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3924 -90.4507 -93.2908 -2.3725 7.7705 0.1837

Report data Creative Commons License
This HTML file Creative Commons License