GENERAL INFO

Title: 000063628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 Cl 2 N 4 O 3
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: -2401.11920850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 -1.2906 1.3142 1.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2690 -221.3764 -207.5255 -14.9931 6.6534 7.7783

JOB |

Energies

Energy Value Units
SCF Done: -2401.11914173 Eh
Zero-point correction 0.364861 Eh
Thermal correction to Energy 0.394693 Eh
Thermal correction to Enthalpy 0.395637 Eh
Thermal correction to Gibbs Free Energy 0.299274 Eh
Sum of electronic and zero-point Energies -2400.754281 Eh
Sum of electronic and thermal Energies -2400.724449 Eh
Sum of electronic and thermal Enthalpies -2400.723504 Eh
Sum of electronic and thermal Free Energies -2400.819867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 -0.7312 -1.6904 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2504 -212.1303 -215.6482 10.7315 13.3378 -9.3944

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