GENERAL INFO

Title: /vacuum/complexes fenilno2hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 I 2 Hg 1 N 1 O 2
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -612.734648211 Eh
Zero-point correction 0.092806 Eh
Thermal correction to Energy 0.106297 Eh
Thermal correction to Enthalpy 0.107241 Eh
Thermal correction to Gibbs Free Energy 0.043805 Eh
Sum of electronic and zero-point Energies -612.641842 Eh
Sum of electronic and thermal Energies -612.628351 Eh
Sum of electronic and thermal Enthalpies -612.627407 Eh
Sum of electronic and thermal Free Energies -612.690843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3403 -2.4746 0.0003 2.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8876 -146.9486 -123.3969 3.1725 0.0006 0.0001

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