GENERAL INFO

Title: imf2nme2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6Cl5F2N2Zr
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: -2851.83283655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4478 -0.0001 0.0001 10.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8586 -155.4370 -166.7805 -0.0007 -0.0003 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -2851.83283655 Eh
Zero-point correction 0.119860 Eh
Thermal correction to Energy 0.139346 Eh
Thermal correction to Enthalpy 0.140290 Eh
Thermal correction to Gibbs Free Energy 0.070262 Eh
Sum of electronic and zero-point Energies -2851.712976 Eh
Sum of electronic and thermal Energies -2851.693491 Eh
Sum of electronic and thermal Enthalpies -2851.692546 Eh
Sum of electronic and thermal Free Energies -2851.762574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4478 -0.0001 0.0001 10.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8586 -155.4370 -166.7805 -0.0006 -0.0003 0.0264

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