GENERAL INFO

Title: /vacuum/complexes ph3incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 2 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: -1265.26519555 Eh
Zero-point correction 0.029586 Eh
Thermal correction to Energy 0.037439 Eh
Thermal correction to Enthalpy 0.038383 Eh
Thermal correction to Gibbs Free Energy -0.007475 Eh
Sum of electronic and zero-point Energies -1265.235610 Eh
Sum of electronic and thermal Energies -1265.227757 Eh
Sum of electronic and thermal Enthalpies -1265.226813 Eh
Sum of electronic and thermal Free Energies -1265.272671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0704 7.5834 0.0000 7.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8721 -27.8595 -51.7023 -0.2244 0.0000 0.0000

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