GENERAL INFO

Title: /vacuum/complexes pcl3nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 Cl 3 N 4 Nb 1 P 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2002.71677592 Eh
Zero-point correction 0.108648 Eh
Thermal correction to Energy 0.124243 Eh
Thermal correction to Enthalpy 0.125187 Eh
Thermal correction to Gibbs Free Energy 0.063687 Eh
Sum of electronic and zero-point Energies -2002.608128 Eh
Sum of electronic and thermal Energies -2002.592533 Eh
Sum of electronic and thermal Enthalpies -2002.591589 Eh
Sum of electronic and thermal Free Energies -2002.653089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0495 0.0135 0.2329 6.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2555 -84.3483 -84.5213 0.2166 0.2691 0.0514

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