GENERAL INFO

Title: HpRS-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315238
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H17N2O3Pd
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1234.93876857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5142 4.1115 0.5372 5.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2213 -100.4553 -153.2927 2.2877 12.4565 4.0496

JOB |

Energies

Energy Value Units
SCF Done: -1234.93876857 Eh
Zero-point correction 0.336530 Eh
Thermal correction to Energy 0.358452 Eh
Thermal correction to Enthalpy 0.359397 Eh
Thermal correction to Gibbs Free Energy 0.282343 Eh
Sum of electronic and zero-point Energies -1234.602239 Eh
Sum of electronic and thermal Energies -1234.580316 Eh
Sum of electronic and thermal Enthalpies -1234.579372 Eh
Sum of electronic and thermal Free Energies -1234.656426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5142 4.1115 0.5372 5.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2213 -100.4553 -153.2927 2.2877 12.4565 4.0496

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