GENERAL INFO

Title: cp6-nme2omezrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H9Cl5NOZr
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: -2712.46891987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5961 1.5049 0.0009 12.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9033 -152.2503 -165.1416 -5.1219 -0.0051 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -2712.46891987 Eh
Zero-point correction 0.148758 Eh
Thermal correction to Energy 0.169535 Eh
Thermal correction to Enthalpy 0.170479 Eh
Thermal correction to Gibbs Free Energy 0.096380 Eh
Sum of electronic and zero-point Energies -2712.320161 Eh
Sum of electronic and thermal Energies -2712.299385 Eh
Sum of electronic and thermal Enthalpies -2712.298441 Eh
Sum of electronic and thermal Free Energies -2712.372539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5961 1.5049 0.0009 12.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9033 -152.2503 -165.1416 -5.1219 -0.0051 0.0034

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