GENERAL INFO

Title: /SupportingStructures/Benchmark/wb97xd Imine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H15N
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -482.840876599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6934 0.7698 0.8235 2.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3799 -55.1354 -71.2488 -10.2551 -13.8171 9.2664

JOB |

Energies

Energy Value Units
SCF Done: -482.840876599 Eh
Zero-point correction 0.237624 Eh
Thermal correction to Energy 0.249487 Eh
Thermal correction to Enthalpy 0.250431 Eh
Thermal correction to Gibbs Free Energy 0.198521 Eh
Sum of electronic and zero-point Energies -482.603253 Eh
Sum of electronic and thermal Energies -482.591390 Eh
Sum of electronic and thermal Enthalpies -482.590446 Eh
Sum of electronic and thermal Free Energies -482.642356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6934 0.7698 0.8235 2.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3799 -55.1354 -71.2488 -10.2551 -13.8171 9.2664

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