GENERAL INFO

Title: 000194801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -895.827919702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 -0.9879 1.1144 1.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4247 -135.8345 -141.6254 3.0241 -4.5671 2.2527

JOB |

Energies

Energy Value Units
SCF Done: -895.827822122 Eh
Zero-point correction 0.527400 Eh
Thermal correction to Energy 0.549184 Eh
Thermal correction to Enthalpy 0.550128 Eh
Thermal correction to Gibbs Free Energy 0.480033 Eh
Sum of electronic and zero-point Energies -895.300422 Eh
Sum of electronic and thermal Energies -895.278639 Eh
Sum of electronic and thermal Enthalpies -895.277694 Eh
Sum of electronic and thermal Free Energies -895.347789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1944 -0.9189 1.1721 1.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4219 -135.6308 -141.8545 2.7294 -4.7067 1.9125

Report data Creative Commons License
This HTML file Creative Commons License