GENERAL INFO

Title: imnpri2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H16Cl2InN2
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: -1384.32138343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -8.1319 0.0000 8.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9707 -85.4037 -99.3121 -0.0008 0.0018 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1384.32138343 Eh
Zero-point correction 0.246500 Eh
Thermal correction to Energy 0.264168 Eh
Thermal correction to Enthalpy 0.265112 Eh
Thermal correction to Gibbs Free Energy 0.197000 Eh
Sum of electronic and zero-point Energies -1384.074883 Eh
Sum of electronic and thermal Energies -1384.057216 Eh
Sum of electronic and thermal Enthalpies -1384.056271 Eh
Sum of electronic and thermal Free Energies -1384.124383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -8.1319 0.0000 8.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9707 -85.4037 -99.3121 -0.0008 0.0018 -0.0005

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