GENERAL INFO

Title: 000261637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28Cl4N4
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: -2988.63442602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.0071 0.5742 0.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6390 -216.6070 -212.8284 -10.8252 0.0174 0.0572

JOB |

Energies

Energy Value Units
SCF Done: -2988.63438455 Eh
Zero-point correction 0.473094 Eh
Thermal correction to Energy 0.505516 Eh
Thermal correction to Enthalpy 0.506461 Eh
Thermal correction to Gibbs Free Energy 0.398012 Eh
Sum of electronic and zero-point Energies -2988.161290 Eh
Sum of electronic and thermal Energies -2988.128868 Eh
Sum of electronic and thermal Enthalpies -2988.127924 Eh
Sum of electronic and thermal Free Energies -2988.236373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.0072 -0.5740 0.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3701 -215.8769 -212.2134 9.3843 0.0219 -0.0523

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