GENERAL INFO

Title: /vacuum/complexes fenilno2ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 3 N 1 O 2 Ti 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1875.30322168 Eh
Zero-point correction 0.096918 Eh
Thermal correction to Energy 0.110704 Eh
Thermal correction to Enthalpy 0.111648 Eh
Thermal correction to Gibbs Free Energy 0.051960 Eh
Sum of electronic and zero-point Energies -1875.206304 Eh
Sum of electronic and thermal Energies -1875.192518 Eh
Sum of electronic and thermal Enthalpies -1875.191574 Eh
Sum of electronic and thermal Free Energies -1875.251262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4561 0.1446 -0.0001 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1182 -103.5465 -109.4987 0.2366 -0.0002 -0.0002

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