GENERAL INFO

Title: 000063621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 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: -2196.82290519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8340 -1.7670 -1.0471 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7116 -210.0694 -189.0244 -10.9710 4.2175 4.3792

JOB |

Energies

Energy Value Units
SCF Done: -2196.82286164 Eh
Zero-point correction 0.364098 Eh
Thermal correction to Energy 0.391181 Eh
Thermal correction to Enthalpy 0.392125 Eh
Thermal correction to Gibbs Free Energy 0.302807 Eh
Sum of electronic and zero-point Energies -2196.458763 Eh
Sum of electronic and thermal Energies -2196.431681 Eh
Sum of electronic and thermal Enthalpies -2196.430737 Eh
Sum of electronic and thermal Free Energies -2196.520054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0144 -1.7150 0.4675 3.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1397 -202.4740 -193.4004 10.9307 7.9895 -8.9759

Report data Creative Commons License
This HTML file Creative Commons License