GENERAL INFO

Title: 000246066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.510884467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8475 -0.2818 -0.5443 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6384 -108.1700 -110.1085 -0.0073 1.0937 -1.4427

JOB |

Energies

Energy Value Units
SCF Done: -773.510887171 Eh
Zero-point correction 0.363055 Eh
Thermal correction to Energy 0.381885 Eh
Thermal correction to Enthalpy 0.382829 Eh
Thermal correction to Gibbs Free Energy 0.315744 Eh
Sum of electronic and zero-point Energies -773.147832 Eh
Sum of electronic and thermal Energies -773.129002 Eh
Sum of electronic and thermal Enthalpies -773.128058 Eh
Sum of electronic and thermal Free Energies -773.195144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8369 -0.3326 0.5694 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7026 -108.2014 -110.0969 0.1251 1.0674 1.4806

Report data Creative Commons License
This HTML file Creative Commons License