GENERAL INFO

Title: /vacuum/complexes nh3nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 N 5 Nb 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -337.310993337 Eh
Zero-point correction 0.142514 Eh
Thermal correction to Energy 0.153722 Eh
Thermal correction to Enthalpy 0.154666 Eh
Thermal correction to Gibbs Free Energy 0.107426 Eh
Sum of electronic and zero-point Energies -337.168479 Eh
Sum of electronic and thermal Energies -337.157272 Eh
Sum of electronic and thermal Enthalpies -337.156328 Eh
Sum of electronic and thermal Free Energies -337.203567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6159 0.0000 0.2756 2.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8693 -43.4785 -42.0205 -0.0013 0.4106 -0.0018

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