GENERAL INFO

Title: _1_Optimization_and_Frequencies
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 25 H 20 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - 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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1298.49164836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 6.9662 -1.4049 7.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8241 -200.6281 -164.8944 -15.6278 -6.2242 -4.5077

JOB |

Energies

Energy Value Units
SCF Done: -1298.49164836 Eh
Zero-point correction 0.395980 Eh
Thermal correction to Energy 0.420487 Eh
Thermal correction to Enthalpy 0.421431 Eh
Thermal correction to Gibbs Free Energy 0.341896 Eh
Sum of electronic and zero-point Energies -1298.095668 Eh
Sum of electronic and thermal Energies -1298.071162 Eh
Sum of electronic and thermal Enthalpies -1298.070217 Eh
Sum of electronic and thermal Free Energies -1298.149752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8738 6.7580 -1.4491 7.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3565 -198.6842 -164.4773 -18.8131 -6.0800 -4.8766

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