GENERAL INFO

Title: /vacuum/complexes ph3ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 P 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1782.01238248 Eh
Zero-point correction 0.032254 Eh
Thermal correction to Energy 0.041191 Eh
Thermal correction to Enthalpy 0.042135 Eh
Thermal correction to Gibbs Free Energy -0.004158 Eh
Sum of electronic and zero-point Energies -1781.980128 Eh
Sum of electronic and thermal Energies -1781.971192 Eh
Sum of electronic and thermal Enthalpies -1781.970248 Eh
Sum of electronic and thermal Free Energies -1782.016540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4795 -0.0141 0.0011 5.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1588 -61.5984 -61.5981 0.0444 -0.0036 0.0000

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