GENERAL INFO

Title: simnh2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H6Cl5N2Zr
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: -2575.95572973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8768 0.0000 0.0000 10.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3663 -140.2723 -146.7458 -0.0001 0.0002 0.3532

JOB |

Energies

Energy Value Units
SCF Done: -2575.95572973 Eh
Zero-point correction 0.102363 Eh
Thermal correction to Energy 0.118007 Eh
Thermal correction to Enthalpy 0.118951 Eh
Thermal correction to Gibbs Free Energy 0.056327 Eh
Sum of electronic and zero-point Energies -2575.853367 Eh
Sum of electronic and thermal Energies -2575.837723 Eh
Sum of electronic and thermal Enthalpies -2575.836779 Eh
Sum of electronic and thermal Free Energies -2575.899402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8768 0.0000 0.0000 10.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3663 -140.2723 -146.7458 -0.0001 0.0002 0.3532

Report data Creative Commons License
This HTML file Creative Commons License