GENERAL INFO

Title: /vacuum/complexes ometicl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 O 1 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: -1554.33053131 Eh
Zero-point correction 0.046172 Eh
Thermal correction to Energy 0.055697 Eh
Thermal correction to Enthalpy 0.056642 Eh
Thermal correction to Gibbs Free Energy 0.007375 Eh
Sum of electronic and zero-point Energies -1554.284359 Eh
Sum of electronic and thermal Energies -1554.274834 Eh
Sum of electronic and thermal Enthalpies -1554.273890 Eh
Sum of electronic and thermal Free Energies -1554.323156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0412 0.0000 -0.0878 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9433 -70.8914 -70.8570 0.0000 -0.3442 0.0000

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