GENERAL INFO

Title: 000193857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -857.694761210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2905 0.7709 1.1856 1.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7444 -124.8334 -138.6469 -1.0339 1.4125 2.4023

JOB |

Energies

Energy Value Units
SCF Done: -857.694647226 Eh
Zero-point correction 0.509039 Eh
Thermal correction to Energy 0.537126 Eh
Thermal correction to Enthalpy 0.538071 Eh
Thermal correction to Gibbs Free Energy 0.444720 Eh
Sum of electronic and zero-point Energies -857.185608 Eh
Sum of electronic and thermal Energies -857.157521 Eh
Sum of electronic and thermal Enthalpies -857.156577 Eh
Sum of electronic and thermal Free Energies -857.249927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3015 0.8719 -1.1109 1.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8748 -124.5964 -138.7415 0.7636 1.7002 -1.1785

Report data Creative Commons License
This HTML file Creative Commons License