GENERAL INFO

Title: HpSS-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315242
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: -1234.93722313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0322 -3.5547 -0.7852 5.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5038 -101.1451 -158.2828 -6.0128 1.4111 2.1615

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Energies

Energy Value Units
SCF Done: -1234.93722313 Eh
Zero-point correction 0.336887 Eh
Thermal correction to Energy 0.358658 Eh
Thermal correction to Enthalpy 0.359602 Eh
Thermal correction to Gibbs Free Energy 0.284161 Eh
Sum of electronic and zero-point Energies -1234.600336 Eh
Sum of electronic and thermal Energies -1234.578565 Eh
Sum of electronic and thermal Enthalpies -1234.577621 Eh
Sum of electronic and thermal Free Energies -1234.653062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0322 -3.5547 -0.7852 5.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5038 -101.1451 -158.2828 -6.0128 1.4111 2.1615

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