GENERAL INFO

Title: Chromafenozide_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344619
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: -1268.24897008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0451 0.5177 6.1142 10.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0233 -155.6085 -174.9669 27.2774 -9.3088 -7.0724

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Energies

Energy Value Units
SCF Done: -1268.24897008 Eh
Zero-point correction 0.496630 Eh
Thermal correction to Energy 0.525618 Eh
Thermal correction to Enthalpy 0.526563 Eh
Thermal correction to Gibbs Free Energy 0.435737 Eh
Sum of electronic and zero-point Energies -1267.752340 Eh
Sum of electronic and thermal Energies -1267.723352 Eh
Sum of electronic and thermal Enthalpies -1267.722407 Eh
Sum of electronic and thermal Free Energies -1267.813233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0451 0.5177 6.1142 10.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0233 -155.6085 -174.9669 27.2774 -9.3088 -7.0724

JOB |

Energies

Energy Value Units
SCF Done: -1268.24897008 Eh

Energy Value Units
HF -1268.2489701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0451 0.5177 6.1143 10.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0233 -155.6085 -174.9669 27.2774 -9.3088 -7.0724

JOB |

Energies

Energy Value Units
SCF Done: -1268.24897008 Eh

Energy Value Units
HF -1268.2489701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0451 0.5177 6.1143 10.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0233 -155.6085 -174.9669 27.2774 -9.3088 -7.0724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.33223832 Eh

Energy Value Units
HF -1268.3322383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0321 0.4275 6.1007 10.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4611 -155.5475 -174.7249 26.3204 -9.3030 -6.9530

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