GENERAL INFO

Title: imnph2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H12Cl2InN2
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: -1610.54358843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -7.3119 -0.0005 7.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1980 -115.5198 -131.5709 -0.0057 -0.9205 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1610.54358843 Eh
Zero-point correction 0.237168 Eh
Thermal correction to Energy 0.255033 Eh
Thermal correction to Enthalpy 0.255977 Eh
Thermal correction to Gibbs Free Energy 0.186414 Eh
Sum of electronic and zero-point Energies -1610.306420 Eh
Sum of electronic and thermal Energies -1610.288555 Eh
Sum of electronic and thermal Enthalpies -1610.287611 Eh
Sum of electronic and thermal Free Energies -1610.357174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -7.3119 -0.0005 7.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1980 -115.5198 -131.5709 -0.0057 -0.9205 0.0024

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