GENERAL INFO

Title: pyrazc3nh2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H11N2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1040.85161166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3608 0.0003 -2.0504 5.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5470 -56.3013 -65.5738 0.0011 6.3697 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1040.85161166 Eh
Zero-point correction 0.136688 Eh
Thermal correction to Energy 0.149454 Eh
Thermal correction to Enthalpy 0.150398 Eh
Thermal correction to Gibbs Free Energy 0.095168 Eh
Sum of electronic and zero-point Energies -1040.714924 Eh
Sum of electronic and thermal Energies -1040.702158 Eh
Sum of electronic and thermal Enthalpies -1040.701214 Eh
Sum of electronic and thermal Free Energies -1040.756443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3608 0.0003 -2.0504 5.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5470 -56.3013 -65.5738 0.0011 6.3697 -0.0007

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