GENERAL INFO

Title: pyc4nh-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H5Cl2InN
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: -1170.44897971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4159 -0.0086 0.0004 14.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6091 -65.5869 -69.5137 -0.0149 -0.0074 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1170.44897971 Eh
Zero-point correction 0.094712 Eh
Thermal correction to Energy 0.104484 Eh
Thermal correction to Enthalpy 0.105428 Eh
Thermal correction to Gibbs Free Energy 0.055619 Eh
Sum of electronic and zero-point Energies -1170.354268 Eh
Sum of electronic and thermal Energies -1170.344496 Eh
Sum of electronic and thermal Enthalpies -1170.343552 Eh
Sum of electronic and thermal Free Energies -1170.393361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4159 -0.0086 0.0004 14.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6091 -65.5869 -69.5137 -0.0149 -0.0074 -0.0035

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