GENERAL INFO

Title: HpSR-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315239
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: -1234.93722298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0337 -3.5529 -0.7835 5.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5051 -101.1496 -158.2823 -6.0173 1.4111 2.1596

JOB |

Energies

Energy Value Units
SCF Done: -1234.93722298 Eh
Zero-point correction 0.336890 Eh
Thermal correction to Energy 0.358660 Eh
Thermal correction to Enthalpy 0.359604 Eh
Thermal correction to Gibbs Free Energy 0.284169 Eh
Sum of electronic and zero-point Energies -1234.600333 Eh
Sum of electronic and thermal Energies -1234.578563 Eh
Sum of electronic and thermal Enthalpies -1234.577619 Eh
Sum of electronic and thermal Free Energies -1234.653054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0337 -3.5529 -0.7835 5.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5051 -101.1497 -158.2823 -6.0173 1.4111 2.1596

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