GENERAL INFO

Title: /vacuum/complexes piridinahgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -424.785007322 Eh
Zero-point correction 0.091379 Eh
Thermal correction to Energy 0.102396 Eh
Thermal correction to Enthalpy 0.103340 Eh
Thermal correction to Gibbs Free Energy 0.047623 Eh
Sum of electronic and zero-point Energies -424.693629 Eh
Sum of electronic and thermal Energies -424.682612 Eh
Sum of electronic and thermal Enthalpies -424.681667 Eh
Sum of electronic and thermal Free Energies -424.737384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -6.6011 6.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9951 -106.4192 -79.1336 0.0000 0.0000 0.0000

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