GENERAL INFO

Title: HRR-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315234
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: -1234.94756628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9041 -2.6558 -0.7030 9.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9819 -104.0535 -155.3178 -19.5925 -1.0353 3.1734

JOB |

Energies

Energy Value Units
SCF Done: -1234.94756628 Eh
Zero-point correction 0.337530 Eh
Thermal correction to Energy 0.358999 Eh
Thermal correction to Enthalpy 0.359943 Eh
Thermal correction to Gibbs Free Energy 0.284837 Eh
Sum of electronic and zero-point Energies -1234.610036 Eh
Sum of electronic and thermal Energies -1234.588567 Eh
Sum of electronic and thermal Enthalpies -1234.587623 Eh
Sum of electronic and thermal Free Energies -1234.662729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9041 -2.6558 -0.7030 9.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9819 -104.0535 -155.3178 -19.5925 -1.0353 3.1734

Report data Creative Commons License
This HTML file Creative Commons License