GENERAL INFO

Title: /vacuum/complexes chch2ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cl 3 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: -1517.12788399 Eh
Zero-point correction 0.045520 Eh
Thermal correction to Energy 0.054513 Eh
Thermal correction to Enthalpy 0.055457 Eh
Thermal correction to Gibbs Free Energy 0.009316 Eh
Sum of electronic and zero-point Energies -1517.082364 Eh
Sum of electronic and thermal Energies -1517.073371 Eh
Sum of electronic and thermal Enthalpies -1517.072427 Eh
Sum of electronic and thermal Free Energies -1517.118568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7354 0.0074 -1.6135 2.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3483 -72.5974 -65.5746 -0.0185 3.5801 -0.0245

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