GENERAL INFO

Title: E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C27H19NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -1170.52606828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0738 -3.2420 0.6970 6.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2783 -132.4183 -151.9064 -22.3876 11.3102 -3.3550

JOB |

Energies

Energy Value Units
SCF Done: -1170.52606828 Eh
Zero-point correction 0.381163 Eh
Thermal correction to Energy 0.403482 Eh
Thermal correction to Enthalpy 0.404426 Eh
Thermal correction to Gibbs Free Energy 0.328580 Eh
Sum of electronic and zero-point Energies -1170.144905 Eh
Sum of electronic and thermal Energies -1170.122587 Eh
Sum of electronic and thermal Enthalpies -1170.121643 Eh
Sum of electronic and thermal Free Energies -1170.197488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0738 -3.2420 0.6970 6.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2782 -132.4183 -151.9064 -22.3875 11.3102 -3.3550

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