GENERAL INFO

Title: /vacuum/complexes nme3ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -1613.40999844 Eh
Zero-point correction 0.129643 Eh
Thermal correction to Energy 0.141352 Eh
Thermal correction to Enthalpy 0.142296 Eh
Thermal correction to Gibbs Free Energy 0.091096 Eh
Sum of electronic and zero-point Energies -1613.280356 Eh
Sum of electronic and thermal Energies -1613.268646 Eh
Sum of electronic and thermal Enthalpies -1613.267702 Eh
Sum of electronic and thermal Free Energies -1613.318903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7912 0.0012 -0.0014 5.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3906 -71.6393 -71.6372 0.0038 -0.0012 -0.0003

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