GENERAL INFO

Title: spmnme2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H12Cl5N2Zr
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: -2693.87834679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7044 0.0001 1.0498 12.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3877 -158.3779 -166.0101 0.0000 -1.7661 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2693.87834679 Eh
Zero-point correction 0.188481 Eh
Thermal correction to Energy 0.207664 Eh
Thermal correction to Enthalpy 0.208608 Eh
Thermal correction to Gibbs Free Energy 0.138717 Eh
Sum of electronic and zero-point Energies -2693.689866 Eh
Sum of electronic and thermal Energies -2693.670683 Eh
Sum of electronic and thermal Enthalpies -2693.669739 Eh
Sum of electronic and thermal Free Energies -2693.739629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7044 0.0001 1.0498 12.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3877 -158.3779 -166.0101 0.0000 -1.7661 0.0004

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