GENERAL INFO

Title: Chromafenozide_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344621
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
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: -1268.24895172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1208 0.5223 6.0715 10.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6836 -154.6579 -175.7481 27.0910 -7.5065 -7.4871

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Energies

Energy Value Units
SCF Done: -1268.24895172 Eh
Zero-point correction 0.496577 Eh
Thermal correction to Energy 0.525635 Eh
Thermal correction to Enthalpy 0.526579 Eh
Thermal correction to Gibbs Free Energy 0.434835 Eh
Sum of electronic and zero-point Energies -1267.752375 Eh
Sum of electronic and thermal Energies -1267.723317 Eh
Sum of electronic and thermal Enthalpies -1267.722373 Eh
Sum of electronic and thermal Free Energies -1267.814117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1208 0.5223 6.0715 10.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6836 -154.6579 -175.7481 27.0910 -7.5065 -7.4870

JOB |

Energies

Energy Value Units
SCF Done: -1268.24895172 Eh

Energy Value Units
HF -1268.2489517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1208 0.5223 6.0715 10.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6836 -154.6579 -175.7481 27.0910 -7.5065 -7.4870

JOB |

Energies

Energy Value Units
SCF Done: -1268.24895172 Eh

Energy Value Units
HF -1268.2489517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1208 0.5223 6.0715 10.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6836 -154.6579 -175.7481 27.0910 -7.5065 -7.4870

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.33223667 Eh

Energy Value Units
HF -1268.3322367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1041 0.4317 6.0586 10.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1166 -154.6387 -175.4705 26.1360 -7.5750 -7.3424

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