GENERAL INFO

Title: 000017668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 3 N 6
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: -2516.22747453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1840 -2.6174 -0.0926 3.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1606 -172.2916 -201.6053 2.2031 -1.2280 7.0505

JOB |

Energies

Energy Value Units
SCF Done: -2516.22746371 Eh
Zero-point correction 0.323460 Eh
Thermal correction to Energy 0.349220 Eh
Thermal correction to Enthalpy 0.350164 Eh
Thermal correction to Gibbs Free Energy 0.263161 Eh
Sum of electronic and zero-point Energies -2515.904003 Eh
Sum of electronic and thermal Energies -2515.878244 Eh
Sum of electronic and thermal Enthalpies -2515.877299 Eh
Sum of electronic and thermal Free Energies -2515.964303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1396 -2.6503 -0.1691 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6216 -171.8048 -201.2754 1.7812 -1.5111 7.7732

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