GENERAL INFO

Title: 000063608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 2 N 3 O 1
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: -2045.79905363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2008 3.3932 -0.6406 3.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2912 -179.7059 -182.8314 -12.3420 5.3106 3.4604

JOB |

Energies

Energy Value Units
SCF Done: -2045.79901963 Eh
Zero-point correction 0.365088 Eh
Thermal correction to Energy 0.390457 Eh
Thermal correction to Enthalpy 0.391401 Eh
Thermal correction to Gibbs Free Energy 0.304528 Eh
Sum of electronic and zero-point Energies -2045.433932 Eh
Sum of electronic and thermal Energies -2045.408563 Eh
Sum of electronic and thermal Enthalpies -2045.407619 Eh
Sum of electronic and thermal Free Energies -2045.494492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0775 -3.4292 0.6656 3.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2443 -177.1596 -182.9289 13.1096 -5.7688 3.1976

Report data Creative Commons License
This HTML file Creative Commons License