GENERAL INFO

Title: cp5-nhmeomeincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H7Cl2InNO
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: -1246.81109638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7204 -0.2606 -0.0004 9.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4766 -57.5086 -73.3432 7.8460 0.0031 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -1246.81109638 Eh
Zero-point correction 0.118125 Eh
Thermal correction to Energy 0.131855 Eh
Thermal correction to Enthalpy 0.132800 Eh
Thermal correction to Gibbs Free Energy 0.072720 Eh
Sum of electronic and zero-point Energies -1246.692971 Eh
Sum of electronic and thermal Energies -1246.679241 Eh
Sum of electronic and thermal Enthalpies -1246.678297 Eh
Sum of electronic and thermal Free Energies -1246.738377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7204 -0.2606 -0.0004 9.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4766 -57.5086 -73.3432 7.8460 0.0031 0.0117

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