GENERAL INFO

Title: /vacuum/metal_frag ptph3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -462.535489522 Eh
Zero-point correction 0.028020 Eh
Thermal correction to Energy 0.031531 Eh
Thermal correction to Enthalpy 0.032475 Eh
Thermal correction to Gibbs Free Energy 0.000589 Eh
Sum of electronic and zero-point Energies -462.507469 Eh
Sum of electronic and thermal Energies -462.503959 Eh
Sum of electronic and thermal Enthalpies -462.503015 Eh
Sum of electronic and thermal Free Energies -462.534900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.4315 0.0000 1.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7769 -29.8910 -39.7781 0.0000 0.0000 0.0000

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