GENERAL INFO

Title: /vacuum/complexes pcl3cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Cu 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: -2012.22518734 Eh
Zero-point correction 0.013695 Eh
Thermal correction to Energy 0.023586 Eh
Thermal correction to Enthalpy 0.024530 Eh
Thermal correction to Gibbs Free Energy -0.023889 Eh
Sum of electronic and zero-point Energies -2012.211492 Eh
Sum of electronic and thermal Energies -2012.201601 Eh
Sum of electronic and thermal Enthalpies -2012.200657 Eh
Sum of electronic and thermal Free Energies -2012.249076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -8.5281 8.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6486 -72.6486 -111.8897 0.0000 0.0000 0.0000

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