GENERAL INFO

Title: /vacuum/complexes iagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 I 1 N 2 Ag 1
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: -384.735067494 Eh
Zero-point correction 0.074428 Eh
Thermal correction to Energy 0.082193 Eh
Thermal correction to Enthalpy 0.083137 Eh
Thermal correction to Gibbs Free Energy 0.037751 Eh
Sum of electronic and zero-point Energies -384.660639 Eh
Sum of electronic and thermal Energies -384.652875 Eh
Sum of electronic and thermal Enthalpies -384.651931 Eh
Sum of electronic and thermal Free Energies -384.697317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6525 0.0000 -0.0031 12.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4450 -59.5063 -74.5171 0.0003 -0.0055 0.0002

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