GENERAL INFO

Title: isopyrazam_anti_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424056
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23F2N3O
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: -1215.54850750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7004 1.2259 -0.0117 4.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3183 -144.7502 -157.2325 15.2759 -14.5831 1.2133

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Energies

Energy Value Units
SCF Done: -1215.54850750 Eh
Zero-point correction 0.402646 Eh
Thermal correction to Energy 0.426236 Eh
Thermal correction to Enthalpy 0.427180 Eh
Thermal correction to Gibbs Free Energy 0.347705 Eh
Sum of electronic and zero-point Energies -1215.145862 Eh
Sum of electronic and thermal Energies -1215.122272 Eh
Sum of electronic and thermal Enthalpies -1215.121328 Eh
Sum of electronic and thermal Free Energies -1215.200802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7004 1.2259 -0.0117 4.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3183 -144.7502 -157.2325 15.2759 -14.5831 1.2133

JOB |

Energies

Energy Value Units
SCF Done: -1215.54850750 Eh

Energy Value Units
HF -1215.5485075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7004 1.2259 -0.0117 4.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3183 -144.7502 -157.2325 15.2759 -14.5831 1.2133

JOB |

Energies

Energy Value Units
SCF Done: -1215.54850750 Eh

Energy Value Units
HF -1215.5485075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7004 1.2259 -0.0117 4.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3183 -144.7502 -157.2325 15.2759 -14.5831 1.2133

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1215.62574079 Eh

Energy Value Units
HF -1215.6257408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6182 1.1749 0.0719 4.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8833 -144.6496 -156.8014 14.8297 -14.5672 1.1113

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