GENERAL INFO

Title: cp6-nme2omeincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H9Cl2InNO
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: -1286.13035933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9561 1.8699 -0.0001 9.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0666 -63.2639 -79.3434 -5.9844 0.0006 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1286.13035933 Eh
Zero-point correction 0.146200 Eh
Thermal correction to Energy 0.161415 Eh
Thermal correction to Enthalpy 0.162360 Eh
Thermal correction to Gibbs Free Energy 0.099577 Eh
Sum of electronic and zero-point Energies -1285.984160 Eh
Sum of electronic and thermal Energies -1285.968944 Eh
Sum of electronic and thermal Enthalpies -1285.968000 Eh
Sum of electronic and thermal Free Energies -1286.030783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9561 1.8699 -0.0001 9.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0666 -63.2639 -79.3434 -5.9844 0.0006 -0.0013

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