GENERAL INFO

Title: aimnme2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H8Cl5N2Zr
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: -2653.34671736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0033 1.6272 0.0584 16.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8875 -149.1719 -161.9238 -0.5526 0.0045 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -2653.34671736 Eh
Zero-point correction 0.134737 Eh
Thermal correction to Energy 0.153106 Eh
Thermal correction to Enthalpy 0.154050 Eh
Thermal correction to Gibbs Free Energy 0.085085 Eh
Sum of electronic and zero-point Energies -2653.211980 Eh
Sum of electronic and thermal Energies -2653.193611 Eh
Sum of electronic and thermal Enthalpies -2653.192667 Eh
Sum of electronic and thermal Free Energies -2653.261633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0033 1.6272 0.0584 16.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8875 -149.1719 -161.9238 -0.5526 0.0045 0.0187

Report data Creative Commons License
This HTML file Creative Commons License