GENERAL INFO

Title: /vacuum/complexes nchhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 I 2 Hg 1 N 1
Calculation type: Single point TS
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: -269.898125394 Eh
Zero-point correction 0.017852 Eh
Thermal correction to Energy 0.027094 Eh
Thermal correction to Enthalpy 0.028038 Eh
Thermal correction to Gibbs Free Energy -0.026139 Eh
Sum of electronic and zero-point Energies -269.880273 Eh
Sum of electronic and thermal Energies -269.871032 Eh
Sum of electronic and thermal Enthalpies -269.870088 Eh
Sum of electronic and thermal Free Energies -269.924264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -4.5891 0.0000 4.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4120 -51.0441 -77.5159 0.0117 0.0000 -0.0004

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