GENERAL INFO

Title: 000066030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -778.067837980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5805 1.0068 -1.2646 1.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2443 -122.7230 -112.6725 5.0118 -14.2930 -3.0110

JOB |

Energies

Energy Value Units
SCF Done: -778.067751930 Eh
Zero-point correction 0.435859 Eh
Thermal correction to Energy 0.457802 Eh
Thermal correction to Enthalpy 0.458746 Eh
Thermal correction to Gibbs Free Energy 0.380104 Eh
Sum of electronic and zero-point Energies -777.631893 Eh
Sum of electronic and thermal Energies -777.609950 Eh
Sum of electronic and thermal Enthalpies -777.609006 Eh
Sum of electronic and thermal Free Energies -777.687648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 0.8257 -1.3931 1.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4768 -123.3561 -112.2350 3.2967 -15.3826 -1.4834

Report data Creative Commons License
This HTML file Creative Commons License