GENERAL INFO

Title: pyc4nh-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H8NPPd
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -719.363082267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1699 -0.0165 -0.0197 7.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0383 -66.0892 -76.0539 0.0407 -0.0912 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -719.363082267 Eh
Zero-point correction 0.117441 Eh
Thermal correction to Energy 0.127295 Eh
Thermal correction to Enthalpy 0.128239 Eh
Thermal correction to Gibbs Free Energy 0.078950 Eh
Sum of electronic and zero-point Energies -719.245641 Eh
Sum of electronic and thermal Energies -719.235788 Eh
Sum of electronic and thermal Enthalpies -719.234843 Eh
Sum of electronic and thermal Free Energies -719.284133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1699 -0.0165 -0.0197 7.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0383 -66.0892 -76.0538 0.0407 -0.0912 0.0013

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