GENERAL INFO

Title: /vacuum/complexes fenilno2ptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 7 N 1 O 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -898.813836603 Eh
Zero-point correction 0.118695 Eh
Thermal correction to Energy 0.130599 Eh
Thermal correction to Enthalpy 0.131543 Eh
Thermal correction to Gibbs Free Energy 0.076431 Eh
Sum of electronic and zero-point Energies -898.695142 Eh
Sum of electronic and thermal Energies -898.683237 Eh
Sum of electronic and thermal Enthalpies -898.682293 Eh
Sum of electronic and thermal Free Energies -898.737405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7781 -0.0100 0.0034 6.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6303 -96.9905 -98.3112 -0.0480 -0.0401 0.0010

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