GENERAL INFO

Title: /vacuum/complexes pcl3aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Au 1 N 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: 0 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -1950.65735366 Eh
Zero-point correction 0.013985 Eh
Thermal correction to Energy 0.023726 Eh
Thermal correction to Enthalpy 0.024670 Eh
Thermal correction to Gibbs Free Energy -0.023992 Eh
Sum of electronic and zero-point Energies -1950.643369 Eh
Sum of electronic and thermal Energies -1950.633628 Eh
Sum of electronic and thermal Enthalpies -1950.632684 Eh
Sum of electronic and thermal Free Energies -1950.681345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -8.2527 8.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0276 -83.0276 -112.3209 0.0000 0.0000 0.0000

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