GENERAL INFO

Title: 000127469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 Cl 4 N 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3570.44748722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1958 9.4245 3.9827 10.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0735 -260.2507 -268.3138 -4.3584 9.0352 0.7626

JOB |

Energies

Energy Value Units
SCF Done: -3570.44758446 Eh
Zero-point correction 0.411294 Eh
Thermal correction to Energy 0.449918 Eh
Thermal correction to Enthalpy 0.450862 Eh
Thermal correction to Gibbs Free Energy 0.334980 Eh
Sum of electronic and zero-point Energies -3570.036290 Eh
Sum of electronic and thermal Energies -3569.997666 Eh
Sum of electronic and thermal Enthalpies -3569.996722 Eh
Sum of electronic and thermal Free Energies -3570.112604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1500 2.0791 -10.0231 10.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3133 -266.3494 -263.3899 10.9431 1.5829 -3.0216

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