GENERAL INFO

Title: 000063154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 1 N 4 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: -1600.08969428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 -3.0735 1.3528 3.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8782 -161.7309 -154.1470 14.5196 -11.5732 -12.3852

JOB |

Energies

Energy Value Units
SCF Done: -1600.08968419 Eh
Zero-point correction 0.319729 Eh
Thermal correction to Energy 0.340671 Eh
Thermal correction to Enthalpy 0.341615 Eh
Thermal correction to Gibbs Free Energy 0.268257 Eh
Sum of electronic and zero-point Energies -1599.769955 Eh
Sum of electronic and thermal Energies -1599.749014 Eh
Sum of electronic and thermal Enthalpies -1599.748069 Eh
Sum of electronic and thermal Free Energies -1599.821427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 3.0313 1.4533 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4738 -160.8632 -153.1900 12.4410 10.7358 12.8257

Report data Creative Commons License
This HTML file Creative Commons License