GENERAL INFO

Title: imnpri2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H16Cl5N2Zr
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: -2810.65593299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4477 0.0000 0.0001 12.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3285 -173.9012 -187.3589 0.0000 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2810.65593299 Eh
Zero-point correction 0.249545 Eh
Thermal correction to Energy 0.272402 Eh
Thermal correction to Enthalpy 0.273346 Eh
Thermal correction to Gibbs Free Energy 0.196758 Eh
Sum of electronic and zero-point Energies -2810.406388 Eh
Sum of electronic and thermal Energies -2810.383531 Eh
Sum of electronic and thermal Enthalpies -2810.382587 Eh
Sum of electronic and thermal Free Energies -2810.459175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4477 0.0000 0.0001 12.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3284 -173.9012 -187.3589 0.0000 0.0003 -0.0002

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