GENERAL INFO

Title: pyc4-3-5-me2nh-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H16NP2Pd
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: -1141.58650077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0360 -0.0002 0.0006 6.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3068 -76.2034 -83.0802 -0.0011 -0.0001 -0.4392

JOB |

Energies

Energy Value Units
SCF Done: -1141.58650077 Eh
Zero-point correction 0.211011 Eh
Thermal correction to Energy 0.227140 Eh
Thermal correction to Enthalpy 0.228084 Eh
Thermal correction to Gibbs Free Energy 0.165558 Eh
Sum of electronic and zero-point Energies -1141.375490 Eh
Sum of electronic and thermal Energies -1141.359361 Eh
Sum of electronic and thermal Enthalpies -1141.358417 Eh
Sum of electronic and thermal Free Energies -1141.420943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0360 -0.0002 0.0006 6.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3068 -76.2034 -83.0802 -0.0011 -0.0001 -0.4392

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