GENERAL INFO

Title: /vacuum/complexes nh3pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 N 1 P 2 Pd 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: -871.228769120 Eh
Zero-point correction 0.103299 Eh
Thermal correction to Energy 0.113453 Eh
Thermal correction to Enthalpy 0.114397 Eh
Thermal correction to Gibbs Free Energy 0.066633 Eh
Sum of electronic and zero-point Energies -871.125470 Eh
Sum of electronic and thermal Energies -871.115316 Eh
Sum of electronic and thermal Enthalpies -871.114372 Eh
Sum of electronic and thermal Free Energies -871.162137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 2.9630 0.0000 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4097 -39.4009 -52.5047 0.1282 0.0000 0.0000

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