GENERAL INFO

Title: TRANS_+27_8_-46_6_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331988
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: -1479.21077646 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-38.3246 -50.9420 -21.5104 67.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
12.2498 133.9049 -126.1099 202.6698 108.7123 125.0157

JOB |

Energies

Energy Value Units
SCF Done: -1479.21077646 Eh
Zero-point correction 0.620952 Eh
Thermal correction to Energy 0.651537 Eh
Thermal correction to Enthalpy 0.652481 Eh
Thermal correction to Gibbs Free Energy 0.558207 Eh
Sum of electronic and zero-point Energies -1478.589824 Eh
Sum of electronic and thermal Energies -1478.559240 Eh
Sum of electronic and thermal Enthalpies -1478.558296 Eh
Sum of electronic and thermal Free Energies -1478.652570 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-38.3246 -50.9420 -21.5104 67.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
12.2498 133.9049 -126.1099 202.6698 108.7123 125.0157

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