GENERAL INFO

Title: /vacuum/complexes ch3-ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1479.05107403 Eh
Zero-point correction 0.039229 Eh
Thermal correction to Energy 0.047399 Eh
Thermal correction to Enthalpy 0.048343 Eh
Thermal correction to Gibbs Free Energy 0.004828 Eh
Sum of electronic and zero-point Energies -1479.011845 Eh
Sum of electronic and thermal Energies -1479.003675 Eh
Sum of electronic and thermal Enthalpies -1479.002731 Eh
Sum of electronic and thermal Free Energies -1479.046246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0014 1.6184 1.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3082 -65.3065 -59.9685 0.0008 -0.0025 0.0035

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