GENERAL INFO

Title: /vacuum/complexes imidazolpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 11 N 2 P 2 Pd 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1040.91233562 Eh
Zero-point correction 0.137483 Eh
Thermal correction to Energy 0.150012 Eh
Thermal correction to Enthalpy 0.150956 Eh
Thermal correction to Gibbs Free Energy 0.095221 Eh
Sum of electronic and zero-point Energies -1040.774853 Eh
Sum of electronic and thermal Energies -1040.762324 Eh
Sum of electronic and thermal Enthalpies -1040.761380 Eh
Sum of electronic and thermal Free Energies -1040.817114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2866 -0.0006 -1.1482 3.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7778 -53.9922 -67.5033 -0.0008 4.4399 0.0019

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