GENERAL INFO

Title: /vacuum/complexes pcl3incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 In 1 P 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2644.09463189 Eh
Zero-point correction 0.008372 Eh
Thermal correction to Energy 0.018539 Eh
Thermal correction to Enthalpy 0.019483 Eh
Thermal correction to Gibbs Free Energy -0.032061 Eh
Sum of electronic and zero-point Energies -2644.086260 Eh
Sum of electronic and thermal Energies -2644.076093 Eh
Sum of electronic and thermal Enthalpies -2644.075149 Eh
Sum of electronic and thermal Free Energies -2644.126693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3053 1.8797 0.0000 1.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1374 -70.7275 -83.2867 1.4729 0.0000 0.0000

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