GENERAL INFO

Title: /vacuum/complexes cnhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 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: -1 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -269.412359120 Eh
Zero-point correction 0.007932 Eh
Thermal correction to Energy 0.016004 Eh
Thermal correction to Enthalpy 0.016948 Eh
Thermal correction to Gibbs Free Energy -0.031203 Eh
Sum of electronic and zero-point Energies -269.404427 Eh
Sum of electronic and thermal Energies -269.396355 Eh
Sum of electronic and thermal Enthalpies -269.395411 Eh
Sum of electronic and thermal Free Energies -269.443562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.8808 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1917 -104.6676 -118.2211 0.0000 0.0000 0.0000

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