GENERAL INFO

Title: /vacuum/complexes nme3ptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 N 1 P 1 Pt 1
Calculation type: Single point Structure
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: -637.080611630 Eh
Zero-point correction 0.152175 Eh
Thermal correction to Energy 0.162038 Eh
Thermal correction to Enthalpy 0.162983 Eh
Thermal correction to Gibbs Free Energy 0.115334 Eh
Sum of electronic and zero-point Energies -636.928437 Eh
Sum of electronic and thermal Energies -636.918573 Eh
Sum of electronic and thermal Enthalpies -636.917629 Eh
Sum of electronic and thermal Free Energies -636.965278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4163 0.0020 0.0028 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0671 -65.7489 -65.7533 0.0004 -0.0037 0.0009

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