GENERAL INFO

Title: 000016762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12196
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: -2516.23041966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9550 -2.0044 0.0434 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1295 -189.2703 -202.6970 1.5606 -0.0993 0.8173

JOB |

Energies

Energy Value Units
SCF Done: -2516.23041294 Eh
Zero-point correction 0.323910 Eh
Thermal correction to Energy 0.349449 Eh
Thermal correction to Enthalpy 0.350393 Eh
Thermal correction to Gibbs Free Energy 0.264571 Eh
Sum of electronic and zero-point Energies -2515.906503 Eh
Sum of electronic and thermal Energies -2515.880964 Eh
Sum of electronic and thermal Enthalpies -2515.880020 Eh
Sum of electronic and thermal Free Energies -2515.965842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9431 2.0164 0.0155 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6449 -188.8526 -202.6309 0.8814 -0.6021 -1.2348

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