GENERAL INFO

Title: 000285447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21Cl2N3O2
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: -2122.01386559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1975 7.5019 0.4128 7.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2343 -220.4926 -185.7903 -6.9463 -5.3394 7.2737

JOB |

Energies

Energy Value Units
SCF Done: -2122.01387740 Eh
Zero-point correction 0.390338 Eh
Thermal correction to Energy 0.417026 Eh
Thermal correction to Enthalpy 0.417970 Eh
Thermal correction to Gibbs Free Energy 0.327078 Eh
Sum of electronic and zero-point Energies -2121.623539 Eh
Sum of electronic and thermal Energies -2121.596851 Eh
Sum of electronic and thermal Enthalpies -2121.595907 Eh
Sum of electronic and thermal Free Energies -2121.686799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 -7.1263 3.1332 7.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7943 -225.0955 -184.6145 -5.8098 5.5688 7.6629

Report data Creative Commons License
This HTML file Creative Commons License