GENERAL INFO

Title: /vacuum/complexes nchptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 N 1 P 1 Pt 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -556.011377370 Eh
Zero-point correction 0.045891 Eh
Thermal correction to Energy 0.052646 Eh
Thermal correction to Enthalpy 0.053590 Eh
Thermal correction to Gibbs Free Energy 0.014028 Eh
Sum of electronic and zero-point Energies -555.965487 Eh
Sum of electronic and thermal Energies -555.958731 Eh
Sum of electronic and thermal Enthalpies -555.957787 Eh
Sum of electronic and thermal Free Energies -555.997349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9067 0.0054 -0.0012 1.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3615 -51.9635 -51.9644 -0.0103 0.0039 0.0003

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