GENERAL INFO

Title: 000103710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 2 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2096.92133044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8495 0.9808 -0.3838 3.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2219 -122.9290 -178.6207 -12.0889 -7.5350 16.8958

JOB |

Energies

Energy Value Units
SCF Done: -2096.92126584 Eh
Zero-point correction 0.319975 Eh
Thermal correction to Energy 0.344544 Eh
Thermal correction to Enthalpy 0.345488 Eh
Thermal correction to Gibbs Free Energy 0.263317 Eh
Sum of electronic and zero-point Energies -2096.601291 Eh
Sum of electronic and thermal Energies -2096.576722 Eh
Sum of electronic and thermal Enthalpies -2096.575778 Eh
Sum of electronic and thermal Free Energies -2096.657949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5143 -0.2678 -0.1322 4.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3111 -120.2239 -179.8957 -11.1674 7.8891 -14.4501

Report data Creative Commons License
This HTML file Creative Commons License