GENERAL INFO

Title: 000206790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21ClN2
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: -1457.17733293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2446 -0.4077 -1.0706 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9161 -174.2693 -146.3486 -13.4928 0.9427 -0.4033

JOB |

Energies

Energy Value Units
SCF Done: -1457.17723825 Eh
Zero-point correction 0.377897 Eh
Thermal correction to Energy 0.399985 Eh
Thermal correction to Enthalpy 0.400929 Eh
Thermal correction to Gibbs Free Energy 0.322568 Eh
Sum of electronic and zero-point Energies -1456.799341 Eh
Sum of electronic and thermal Energies -1456.777253 Eh
Sum of electronic and thermal Enthalpies -1456.776309 Eh
Sum of electronic and thermal Free Energies -1456.854670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2918 0.0100 1.0914 1.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6406 -165.0480 -146.4141 16.9067 -0.3375 1.8733

Report data Creative Commons License
This HTML file Creative Commons License