GENERAL INFO

Title: ofurace_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380920
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClNO3
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: -1284.08919922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8576 -10.4581 -2.7346 11.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9237 -122.3534 -113.4341 16.6809 3.9601 0.0297

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Energies

Energy Value Units
SCF Done: -1284.08919922 Eh
Zero-point correction 0.280318 Eh
Thermal correction to Energy 0.298404 Eh
Thermal correction to Enthalpy 0.299348 Eh
Thermal correction to Gibbs Free Energy 0.233104 Eh
Sum of electronic and zero-point Energies -1283.808881 Eh
Sum of electronic and thermal Energies -1283.790796 Eh
Sum of electronic and thermal Enthalpies -1283.789851 Eh
Sum of electronic and thermal Free Energies -1283.856095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8576 -10.4581 -2.7346 11.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9237 -122.3534 -113.4341 16.6809 3.9601 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -1284.08919922 Eh

Energy Value Units
HF -1284.0891992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8576 -10.4581 -2.7346 11.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9237 -122.3534 -113.4341 16.6809 3.9601 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -1284.08919922 Eh

Energy Value Units
HF -1284.0891992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8576 -10.4581 -2.7346 11.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9237 -122.3534 -113.4341 16.6809 3.9601 0.0297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1284.14845044 Eh

Energy Value Units
HF -1284.1484504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7499 -10.2855 -2.7043 11.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3100 -121.9814 -113.3726 16.5613 3.7656 -0.1013

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