GENERAL INFO

Title: pyc4-3-5-me2nh-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H12NPPd
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -798.009691354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5777 -0.0227 -0.0291 6.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8238 -79.6958 -88.6265 0.0264 -0.1100 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -798.009691354 Eh
Zero-point correction 0.172894 Eh
Thermal correction to Energy 0.185927 Eh
Thermal correction to Enthalpy 0.186871 Eh
Thermal correction to Gibbs Free Energy 0.131037 Eh
Sum of electronic and zero-point Energies -797.836797 Eh
Sum of electronic and thermal Energies -797.823765 Eh
Sum of electronic and thermal Enthalpies -797.822821 Eh
Sum of electronic and thermal Free Energies -797.878654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5777 -0.0227 -0.0291 6.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8238 -79.6958 -88.6265 0.0264 -0.1100 0.0016

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