GENERAL INFO

Title: 000023402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 Cl 1 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: -1355.20065543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5216 2.1231 0.3684 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9812 -148.0380 -154.1358 -12.9256 -3.7864 1.0949

JOB |

Energies

Energy Value Units
SCF Done: -1355.20064397 Eh
Zero-point correction 0.510893 Eh
Thermal correction to Energy 0.538732 Eh
Thermal correction to Enthalpy 0.539676 Eh
Thermal correction to Gibbs Free Energy 0.446335 Eh
Sum of electronic and zero-point Energies -1354.689751 Eh
Sum of electronic and thermal Energies -1354.661912 Eh
Sum of electronic and thermal Enthalpies -1354.660968 Eh
Sum of electronic and thermal Free Energies -1354.754309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5506 2.0965 -0.3981 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0591 -148.3102 -154.1311 13.1567 -4.0229 -1.0936

Report data Creative Commons License
This HTML file Creative Commons License