GENERAL INFO

Title: /vacuum/complexes inbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 I 1 N 4 Nb 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: -292.402010141 Eh
Zero-point correction 0.103200 Eh
Thermal correction to Energy 0.114169 Eh
Thermal correction to Enthalpy 0.115113 Eh
Thermal correction to Gibbs Free Energy 0.065623 Eh
Sum of electronic and zero-point Energies -292.298810 Eh
Sum of electronic and thermal Energies -292.287841 Eh
Sum of electronic and thermal Enthalpies -292.286897 Eh
Sum of electronic and thermal Free Energies -292.336388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2644 -0.0012 0.3814 6.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0177 -66.2642 -62.8370 0.0028 -0.2502 -0.0102

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