GENERAL INFO

Title: pyribencarb_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423788
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClN3O3
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: -1548.45449031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2513 2.0802 0.4580 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1184 -142.9480 -154.7378 -17.4557 12.9271 12.6321

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Energies

Energy Value Units
SCF Done: -1548.45449031 Eh
Zero-point correction 0.356394 Eh
Thermal correction to Energy 0.381182 Eh
Thermal correction to Enthalpy 0.382126 Eh
Thermal correction to Gibbs Free Energy 0.298283 Eh
Sum of electronic and zero-point Energies -1548.098096 Eh
Sum of electronic and thermal Energies -1548.073309 Eh
Sum of electronic and thermal Enthalpies -1548.072364 Eh
Sum of electronic and thermal Free Energies -1548.156207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2513 2.0802 0.4580 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1184 -142.9480 -154.7378 -17.4557 12.9271 12.6321

JOB |

Energies

Energy Value Units
SCF Done: -1548.45449031 Eh

Energy Value Units
HF -1548.4544903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2513 2.0802 0.4580 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1184 -142.9480 -154.7378 -17.4557 12.9271 12.6321

JOB |

Energies

Energy Value Units
SCF Done: -1548.45449031 Eh

Energy Value Units
HF -1548.4544903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2513 2.0802 0.4580 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1184 -142.9480 -154.7378 -17.4557 12.9271 12.6321

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1548.53325420 Eh

Energy Value Units
HF -1548.5332542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2809 2.1034 0.3093 2.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3184 -142.4615 -154.2160 -17.0397 12.8107 12.7745

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