GENERAL INFO

Title: quinoxyfen_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397537
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H8Cl2FNO
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: -1726.91255247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9532 2.0680 -0.5575 2.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4976 -122.7184 -127.7479 7.1357 -6.0947 1.6733

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Energies

Energy Value Units
SCF Done: -1726.91255247 Eh
Zero-point correction 0.191505 Eh
Thermal correction to Energy 0.207328 Eh
Thermal correction to Enthalpy 0.208272 Eh
Thermal correction to Gibbs Free Energy 0.145894 Eh
Sum of electronic and zero-point Energies -1726.721047 Eh
Sum of electronic and thermal Energies -1726.705225 Eh
Sum of electronic and thermal Enthalpies -1726.704280 Eh
Sum of electronic and thermal Free Energies -1726.766658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9532 2.0680 -0.5575 2.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4976 -122.7184 -127.7479 7.1357 -6.0947 1.6733

JOB |

Energies

Energy Value Units
SCF Done: -1726.91255247 Eh

Energy Value Units
HF -1726.9125525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9532 2.0680 -0.5575 2.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4976 -122.7184 -127.7479 7.1357 -6.0947 1.6733

JOB |

Energies

Energy Value Units
SCF Done: -1726.91255247 Eh

Energy Value Units
HF -1726.9125525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9532 2.0680 -0.5575 2.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4976 -122.7184 -127.7479 7.1357 -6.0947 1.6733

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1726.97981611 Eh

Energy Value Units
HF -1726.9798161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9931 2.0620 -0.6048 2.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5574 -122.5085 -127.0403 6.8017 -5.7145 1.4541

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