GENERAL INFO

Title: /vacuum/complexes nhchgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 I 2 Hg 1 N 2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -402.692375393 Eh
Zero-point correction 0.074703 Eh
Thermal correction to Energy 0.084956 Eh
Thermal correction to Enthalpy 0.085900 Eh
Thermal correction to Gibbs Free Energy 0.031150 Eh
Sum of electronic and zero-point Energies -402.617672 Eh
Sum of electronic and thermal Energies -402.607420 Eh
Sum of electronic and thermal Enthalpies -402.606476 Eh
Sum of electronic and thermal Free Energies -402.661225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4904 9.4977 -0.0002 10.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2226 -77.5143 -98.8099 -16.6106 -0.0016 -0.0005

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