GENERAL INFO

Title: simnet2-anti-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H14Cl5N2Zr
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: -2733.21345012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5730 0.1316 -0.5777 12.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0466 -165.5949 -173.6946 -0.1889 3.3739 0.0722

JOB |

Energies

Energy Value Units
SCF Done: -2733.21345012 Eh
Zero-point correction 0.216344 Eh
Thermal correction to Energy 0.237179 Eh
Thermal correction to Enthalpy 0.238123 Eh
Thermal correction to Gibbs Free Energy 0.164988 Eh
Sum of electronic and zero-point Energies -2732.997106 Eh
Sum of electronic and thermal Energies -2732.976271 Eh
Sum of electronic and thermal Enthalpies -2732.975327 Eh
Sum of electronic and thermal Free Energies -2733.048462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5730 0.1316 -0.5776 12.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0466 -165.5949 -173.6946 -0.1889 3.3739 0.0722

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