GENERAL INFO

Title: 000278759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22Cl4N4O
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: -3060.26976884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6971 2.5800 -3.6993 6.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9099 -230.1582 -223.8620 1.4278 -8.1053 2.0729

JOB |

Energies

Energy Value Units
SCF Done: -3060.26968432 Eh
Zero-point correction 0.412399 Eh
Thermal correction to Energy 0.444174 Eh
Thermal correction to Enthalpy 0.445118 Eh
Thermal correction to Gibbs Free Energy 0.341141 Eh
Sum of electronic and zero-point Energies -3059.857286 Eh
Sum of electronic and thermal Energies -3059.825511 Eh
Sum of electronic and thermal Enthalpies -3059.824566 Eh
Sum of electronic and thermal Free Energies -3059.928543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2052 -3.8607 0.6381 6.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6081 -225.3384 -225.8558 -4.3961 5.2906 -3.3016

Report data Creative Commons License
This HTML file Creative Commons License