GENERAL INFO

Title: CIS_-147_7_-29_6_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332005
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1479.21174761 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.9885 -45.1304 5.0312 57.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9594 63.0583 -171.6669 169.5488 -13.6437 -12.1360

JOB |

Energies

Energy Value Units
SCF Done: -1479.21174761 Eh
Zero-point correction 0.619685 Eh
Thermal correction to Energy 0.650296 Eh
Thermal correction to Enthalpy 0.651240 Eh
Thermal correction to Gibbs Free Energy 0.557995 Eh
Sum of electronic and zero-point Energies -1478.592063 Eh
Sum of electronic and thermal Energies -1478.561451 Eh
Sum of electronic and thermal Enthalpies -1478.560507 Eh
Sum of electronic and thermal Free Energies -1478.653753 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.9885 -45.1304 5.0312 57.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9594 63.0583 -171.6669 169.5488 -13.6437 -12.1360

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