GENERAL INFO

Title: 000038646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 12 Cl 8 N 6 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: -5268.94841224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2370 0.4810 -0.0036 0.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8312 -325.3778 -313.2233 -77.7925 1.8947 0.1322

JOB |

Energies

Energy Value Units
SCF Done: -5268.94840540 Eh
Zero-point correction 0.347661 Eh
Thermal correction to Energy 0.388260 Eh
Thermal correction to Enthalpy 0.389204 Eh
Thermal correction to Gibbs Free Energy 0.266544 Eh
Sum of electronic and zero-point Energies -5268.600744 Eh
Sum of electronic and thermal Energies -5268.560146 Eh
Sum of electronic and thermal Enthalpies -5268.559201 Eh
Sum of electronic and thermal Free Energies -5268.681861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2281 -0.4853 0.0081 0.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.9675 -328.2340 -313.2221 -77.8108 -0.0048 0.0389

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