GENERAL INFO

Title: ofurace_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380922
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: -1284.08835009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6428 12.0263 -3.7539 12.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8998 -141.1487 -111.0194 1.5244 12.0037 3.9657

JOB |

Energies

Energy Value Units
SCF Done: -1284.08835009 Eh
Zero-point correction 0.280100 Eh
Thermal correction to Energy 0.298026 Eh
Thermal correction to Enthalpy 0.298971 Eh
Thermal correction to Gibbs Free Energy 0.233838 Eh
Sum of electronic and zero-point Energies -1283.808250 Eh
Sum of electronic and thermal Energies -1283.790324 Eh
Sum of electronic and thermal Enthalpies -1283.789380 Eh
Sum of electronic and thermal Free Energies -1283.854512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6428 12.0263 -3.7539 12.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8998 -141.1487 -111.0194 1.5244 12.0037 3.9657

JOB |

Energies

Energy Value Units
SCF Done: -1284.08835009 Eh

Energy Value Units
HF -1284.0883501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6428 12.0263 -3.7539 12.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8999 -141.1487 -111.0194 1.5244 12.0037 3.9657

JOB |

Energies

Energy Value Units
SCF Done: -1284.08835009 Eh

Energy Value Units
HF -1284.0883501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6428 12.0263 -3.7539 12.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8999 -141.1487 -111.0194 1.5244 12.0037 3.9657

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1284.14751996 Eh

Energy Value Units
HF -1284.14752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6790 11.8553 -3.6899 12.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2986 -140.7525 -110.9797 1.6002 11.7538 3.8949

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