GENERAL INFO

Title: C_first
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C27H20BrNO
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: -3745.23623229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6940 -0.8694 -0.8695 2.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0992 -169.2332 -182.0955 0.2874 -0.2773 -1.5632

JOB |

Energies

Energy Value Units
SCF Done: -3745.23623229 Eh
Zero-point correction 0.393638 Eh
Thermal correction to Energy 0.417848 Eh
Thermal correction to Enthalpy 0.418792 Eh
Thermal correction to Gibbs Free Energy 0.338227 Eh
Sum of electronic and zero-point Energies -3744.842595 Eh
Sum of electronic and thermal Energies -3744.818385 Eh
Sum of electronic and thermal Enthalpies -3744.817440 Eh
Sum of electronic and thermal Free Energies -3744.898006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6928 -0.8697 -0.8697 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1016 -169.2333 -182.0970 0.2891 -0.2747 -1.5618

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