GENERAL INFO

Title: cp1-h2zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H2Cl5Zr
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: -2463.90922287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7262 0.0000 0.0000 8.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2940 -130.3072 -131.9988 0.0000 0.0000 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2463.90922287 Eh
Zero-point correction 0.040193 Eh
Thermal correction to Energy 0.054304 Eh
Thermal correction to Enthalpy 0.055249 Eh
Thermal correction to Gibbs Free Energy -0.004779 Eh
Sum of electronic and zero-point Energies -2463.869030 Eh
Sum of electronic and thermal Energies -2463.854918 Eh
Sum of electronic and thermal Enthalpies -2463.853974 Eh
Sum of electronic and thermal Free Energies -2463.914002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7262 0.0000 0.0000 8.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2940 -130.3072 -131.9988 0.0000 0.0000 -0.0029

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