GENERAL INFO

Title: /vacuum/complexes h2onbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 N 4 Nb 1 O 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: -357.163829231 Eh
Zero-point correction 0.127771 Eh
Thermal correction to Energy 0.139229 Eh
Thermal correction to Enthalpy 0.140173 Eh
Thermal correction to Gibbs Free Energy 0.092446 Eh
Sum of electronic and zero-point Energies -357.036059 Eh
Sum of electronic and thermal Energies -357.024600 Eh
Sum of electronic and thermal Enthalpies -357.023656 Eh
Sum of electronic and thermal Free Energies -357.071383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8206 -0.0024 1.1058 2.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2664 -41.2522 -41.6323 0.0016 -2.6161 -0.0041

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