GENERAL INFO

Title: /vacuum/complexes nchticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 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: -1532.30360088 Eh
Zero-point correction 0.023256 Eh
Thermal correction to Energy 0.031841 Eh
Thermal correction to Enthalpy 0.032785 Eh
Thermal correction to Gibbs Free Energy -0.012527 Eh
Sum of electronic and zero-point Energies -1532.280344 Eh
Sum of electronic and thermal Energies -1532.271760 Eh
Sum of electronic and thermal Enthalpies -1532.270816 Eh
Sum of electronic and thermal Free Energies -1532.316128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9457 -0.0066 -0.0162 7.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0364 -59.2830 -59.2831 0.0295 0.0673 -0.0006

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