GENERAL INFO

Title: 000241485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21Cl2NO2
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: -2088.85639720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0589 1.7635 -2.3065 3.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4823 -170.0305 -179.6066 -2.4433 -4.5506 -8.2582

JOB |

Energies

Energy Value Units
SCF Done: -2088.85635861 Eh
Zero-point correction 0.391535 Eh
Thermal correction to Energy 0.418287 Eh
Thermal correction to Enthalpy 0.419231 Eh
Thermal correction to Gibbs Free Energy 0.330404 Eh
Sum of electronic and zero-point Energies -2088.464823 Eh
Sum of electronic and thermal Energies -2088.438071 Eh
Sum of electronic and thermal Enthalpies -2088.437127 Eh
Sum of electronic and thermal Free Energies -2088.525955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 -1.9447 -2.1122 3.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6041 -169.3681 -177.8711 -2.0907 3.7137 7.3843

Report data Creative Commons License
This HTML file Creative Commons License