GENERAL INFO

Title: /BS R2_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494953
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 3

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: -1747.93934627 Eh

Spin

S^2

S**2 before annihilation = 2.0526

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9638 2.1285 -2.6701 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4520 -194.5282 -175.7969 -6.4376 9.1303 2.5043

JOB |

Energies

Energy Value Units
SCF Done: -1747.93934627 Eh
Zero-point correction 0.585648 Eh
Thermal correction to Energy 0.617808 Eh
Thermal correction to Enthalpy 0.618752 Eh
Thermal correction to Gibbs Free Energy 0.518117 Eh
Sum of electronic and zero-point Energies -1747.353699 Eh
Sum of electronic and thermal Energies -1747.321538 Eh
Sum of electronic and thermal Enthalpies -1747.320594 Eh
Sum of electronic and thermal Free Energies -1747.421230 Eh

Spin

S^2

S**2 before annihilation = 2.0526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9638 2.1285 -2.6701 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4520 -194.5282 -175.7969 -6.4376 9.1303 2.5043

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