GENERAL INFO

Title: ph3pdhph32-corr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H10P3Pd
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: -1157.80566011 Eh
Zero-point correction 0.091506 Eh
Thermal correction to Energy 0.102295 Eh
Thermal correction to Enthalpy 0.103239 Eh
Thermal correction to Gibbs Free Energy 0.052469 Eh
Sum of electronic and zero-point Energies -1157.714154 Eh
Sum of electronic and thermal Energies -1157.703365 Eh
Sum of electronic and thermal Enthalpies -1157.702421 Eh
Sum of electronic and thermal Free Energies -1157.753191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0457 1.3602 0.0000 1.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3022 -48.0741 -60.1228 0.0004 0.0000 0.0001

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