GENERAL INFO

Title: HSR-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315233
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: -1234.95089857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9296 4.1430 2.7351 6.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4848 -99.2723 -157.1273 -5.7474 -5.6292 9.5439

JOB |

Energies

Energy Value Units
SCF Done: -1234.95089857 Eh
Zero-point correction 0.337914 Eh
Thermal correction to Energy 0.359045 Eh
Thermal correction to Enthalpy 0.359989 Eh
Thermal correction to Gibbs Free Energy 0.286014 Eh
Sum of electronic and zero-point Energies -1234.612984 Eh
Sum of electronic and thermal Energies -1234.591854 Eh
Sum of electronic and thermal Enthalpies -1234.590910 Eh
Sum of electronic and thermal Free Energies -1234.664885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9296 4.1430 2.7351 6.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4848 -99.2723 -157.1274 -5.7474 -5.6292 9.5439

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