GENERAL INFO

Title: cp4-nme2incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H12Cl2InN2
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: -1305.60521131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2684 0.0000 0.0000 11.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2922 -66.8257 -87.3719 0.0000 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1305.60521131 Eh
Zero-point correction 0.187209 Eh
Thermal correction to Energy 0.204155 Eh
Thermal correction to Enthalpy 0.205099 Eh
Thermal correction to Gibbs Free Energy 0.138761 Eh
Sum of electronic and zero-point Energies -1305.418002 Eh
Sum of electronic and thermal Energies -1305.401056 Eh
Sum of electronic and thermal Enthalpies -1305.400112 Eh
Sum of electronic and thermal Free Energies -1305.466450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2684 0.0000 0.0000 11.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2922 -66.8257 -87.3719 0.0000 0.0004 0.0000

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