GENERAL INFO

Title: /vacuum/complexes nh3ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 N 1 Ti 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: -1495.45724987 Eh
Zero-point correction 0.043913 Eh
Thermal correction to Energy 0.052092 Eh
Thermal correction to Enthalpy 0.053036 Eh
Thermal correction to Gibbs Free Energy 0.008996 Eh
Sum of electronic and zero-point Energies -1495.413336 Eh
Sum of electronic and thermal Energies -1495.405158 Eh
Sum of electronic and thermal Enthalpies -1495.404214 Eh
Sum of electronic and thermal Free Energies -1495.448254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0008 6.4026 6.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2500 -54.2515 -37.9363 0.0002 0.0001 0.0044

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