GENERAL INFO

Title: /ACN-M06-2X_6-311g(d,p) IQ-Me_S0_Min
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4149
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C29H23NO2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1323.95248295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6618 12.1504 -0.3095 12.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4974 -198.5800 -180.1414 1.1153 -7.3160 10.5752

JOB |

Energies

Energy Value Units
SCF Done: -1323.95248295 Eh
Zero-point correction 0.442391 Eh
Thermal correction to Energy 0.469529 Eh
Thermal correction to Enthalpy 0.470473 Eh
Thermal correction to Gibbs Free Energy 0.383881 Eh
Sum of electronic and zero-point Energies -1323.510092 Eh
Sum of electronic and thermal Energies -1323.482954 Eh
Sum of electronic and thermal Enthalpies -1323.482010 Eh
Sum of electronic and thermal Free Energies -1323.568602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6619 12.1504 -0.3095 12.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4974 -198.5800 -180.1414 1.1153 -7.3160 10.5752

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