GENERAL INFO

Title: 000192943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -855.340952335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1859 1.4165 1.1030 2.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0873 -133.0846 -128.1987 -8.5401 -5.9783 -2.5776

JOB |

Energies

Energy Value Units
SCF Done: -855.340942470 Eh
Zero-point correction 0.477293 Eh
Thermal correction to Energy 0.497024 Eh
Thermal correction to Enthalpy 0.497968 Eh
Thermal correction to Gibbs Free Energy 0.431781 Eh
Sum of electronic and zero-point Energies -854.863649 Eh
Sum of electronic and thermal Energies -854.843918 Eh
Sum of electronic and thermal Enthalpies -854.842974 Eh
Sum of electronic and thermal Free Energies -854.909162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1890 1.4103 1.1078 2.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0015 -133.0126 -128.2800 -8.4246 -5.9942 -2.6118

Report data Creative Commons License
This HTML file Creative Commons License