GENERAL INFO

Title: imcn2nme2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H6Cl5N4Zr
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2837.86283257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9875 0.0006 -0.3277 5.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4357 -175.6576 -177.3897 -0.0006 1.3222 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2837.86283257 Eh
Zero-point correction 0.132603 Eh
Thermal correction to Energy 0.153995 Eh
Thermal correction to Enthalpy 0.154939 Eh
Thermal correction to Gibbs Free Energy 0.080084 Eh
Sum of electronic and zero-point Energies -2837.730229 Eh
Sum of electronic and thermal Energies -2837.708837 Eh
Sum of electronic and thermal Enthalpies -2837.707893 Eh
Sum of electronic and thermal Free Energies -2837.782749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9875 0.0006 -0.3277 5.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4357 -175.6576 -177.3897 -0.0006 1.3222 0.0000

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