GENERAL INFO

Title: Cyenopyrafen_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347843
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1248.33474800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4320 6.8565 1.0101 8.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0878 -184.5862 -174.1806 -2.5737 0.9201 8.4648

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Energies

Energy Value Units
SCF Done: -1248.33474800 Eh
Zero-point correction 0.504073 Eh
Thermal correction to Energy 0.534950 Eh
Thermal correction to Enthalpy 0.535894 Eh
Thermal correction to Gibbs Free Energy 0.441736 Eh
Sum of electronic and zero-point Energies -1247.830675 Eh
Sum of electronic and thermal Energies -1247.799798 Eh
Sum of electronic and thermal Enthalpies -1247.798854 Eh
Sum of electronic and thermal Free Energies -1247.893012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4320 6.8565 1.0101 8.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0878 -184.5862 -174.1806 -2.5737 0.9201 8.4648

JOB |

Energies

Energy Value Units
SCF Done: -1248.33474800 Eh

Energy Value Units
HF -1248.334748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4320 6.8565 1.0101 8.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0878 -184.5862 -174.1806 -2.5737 0.9201 8.4648

JOB |

Energies

Energy Value Units
SCF Done: -1248.33474800 Eh

Energy Value Units
HF -1248.334748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4320 6.8565 1.0101 8.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0878 -184.5862 -174.1806 -2.5737 0.9201 8.4648

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1248.41817219 Eh

Energy Value Units
HF -1248.4181722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4043 6.9159 1.0816 8.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9218 -184.7147 -173.9192 -2.7348 0.7121 8.4876

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