GENERAL INFO

Title: 000241704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Cl2N2
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: -1840.44129152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6407 -1.2865 -0.1201 2.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8724 -165.0206 -164.1956 2.3964 -5.0698 7.7288

JOB |

Energies

Energy Value Units
SCF Done: -1840.44127048 Eh
Zero-point correction 0.356117 Eh
Thermal correction to Energy 0.378974 Eh
Thermal correction to Enthalpy 0.379919 Eh
Thermal correction to Gibbs Free Energy 0.299132 Eh
Sum of electronic and zero-point Energies -1840.085153 Eh
Sum of electronic and thermal Energies -1840.062296 Eh
Sum of electronic and thermal Enthalpies -1840.061352 Eh
Sum of electronic and thermal Free Energies -1840.142139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6714 -1.2495 -0.0829 2.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8905 -163.9195 -164.7873 3.3631 -5.6209 7.6725

Report data Creative Commons License
This HTML file Creative Commons License