GENERAL INFO

Title: 000214195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21Cl2NO
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: -1633.16871318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6710 3.5861 2.4790 4.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8196 -133.7539 -132.6883 0.0974 1.7509 -3.1873

JOB |

Energies

Energy Value Units
SCF Done: -1633.16875499 Eh
Zero-point correction 0.327079 Eh
Thermal correction to Energy 0.348770 Eh
Thermal correction to Enthalpy 0.349714 Eh
Thermal correction to Gibbs Free Energy 0.275491 Eh
Sum of electronic and zero-point Energies -1632.841676 Eh
Sum of electronic and thermal Energies -1632.819985 Eh
Sum of electronic and thermal Enthalpies -1632.819041 Eh
Sum of electronic and thermal Free Energies -1632.893264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8731 1.8465 3.9100 4.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9384 -130.6568 -135.8576 -2.2223 0.9222 -2.2652

Report data Creative Commons License
This HTML file Creative Commons License