GENERAL INFO

Title: /BS P2_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494952
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C35H33NP
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - 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: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1747.98238007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5364 3.4020 -1.3994 4.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6501 -190.3042 -177.3235 -5.9898 3.1115 0.0262

JOB |

Energies

Energy Value Units
SCF Done: -1747.98238007 Eh
Zero-point correction 0.591440 Eh
Thermal correction to Energy 0.622868 Eh
Thermal correction to Enthalpy 0.623812 Eh
Thermal correction to Gibbs Free Energy 0.526291 Eh
Sum of electronic and zero-point Energies -1747.390940 Eh
Sum of electronic and thermal Energies -1747.359512 Eh
Sum of electronic and thermal Enthalpies -1747.358568 Eh
Sum of electronic and thermal Free Energies -1747.456089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5364 3.4020 -1.3994 4.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6501 -190.3042 -177.3235 -5.9898 3.1115 0.0262

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