GENERAL INFO

Title: nuarimol_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432068
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12ClFN2O
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: -1400.11228645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1399 -4.8057 -1.3871 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3136 -133.6760 -134.2132 -7.9579 1.7586 3.3806

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Energies

Energy Value Units
SCF Done: -1400.11228645 Eh
Zero-point correction 0.252425 Eh
Thermal correction to Energy 0.270224 Eh
Thermal correction to Enthalpy 0.271168 Eh
Thermal correction to Gibbs Free Energy 0.205172 Eh
Sum of electronic and zero-point Energies -1399.859861 Eh
Sum of electronic and thermal Energies -1399.842063 Eh
Sum of electronic and thermal Enthalpies -1399.841119 Eh
Sum of electronic and thermal Free Energies -1399.907114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1399 -4.8057 -1.3871 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3136 -133.6760 -134.2132 -7.9579 1.7586 3.3806

JOB |

Energies

Energy Value Units
SCF Done: -1400.11228645 Eh

Energy Value Units
HF -1400.1122865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1399 -4.8057 -1.3871 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3136 -133.6760 -134.2132 -7.9579 1.7586 3.3806

JOB |

Energies

Energy Value Units
SCF Done: -1400.11228645 Eh

Energy Value Units
HF -1400.1122865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1399 -4.8057 -1.3871 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3136 -133.6760 -134.2132 -7.9579 1.7586 3.3806

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.18007619 Eh

Energy Value Units
HF -1400.1800762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0267 -4.7564 -1.3306 5.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1346 -133.3716 -133.7097 -7.8425 1.6627 3.3180

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