GENERAL INFO

Title: /vacuum/complexes heptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 He 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: -465.447263985 Eh
Zero-point correction 0.029164 Eh
Thermal correction to Energy 0.034559 Eh
Thermal correction to Enthalpy 0.035503 Eh
Thermal correction to Gibbs Free Energy -0.000298 Eh
Sum of electronic and zero-point Energies -465.418100 Eh
Sum of electronic and thermal Energies -465.412705 Eh
Sum of electronic and thermal Enthalpies -465.411761 Eh
Sum of electronic and thermal Free Energies -465.447562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -0.0866 1.2127 1.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9896 -40.9337 -30.2904 -0.0039 0.0556 -0.7700

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