GENERAL INFO

Title: ofurace_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380923
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: -1284.08924916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7515 -4.1041 6.6720 9.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7166 -127.1941 -109.7472 3.2217 21.7826 -0.7392

JOB |

Energies

Energy Value Units
SCF Done: -1284.08924916 Eh
Zero-point correction 0.280369 Eh
Thermal correction to Energy 0.298329 Eh
Thermal correction to Enthalpy 0.299274 Eh
Thermal correction to Gibbs Free Energy 0.233714 Eh
Sum of electronic and zero-point Energies -1283.808880 Eh
Sum of electronic and thermal Energies -1283.790920 Eh
Sum of electronic and thermal Enthalpies -1283.789976 Eh
Sum of electronic and thermal Free Energies -1283.855535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7515 -4.1041 6.6720 9.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7166 -127.1941 -109.7472 3.2217 21.7826 -0.7392

JOB |

Energies

Energy Value Units
SCF Done: -1284.08924916 Eh

Energy Value Units
HF -1284.0892492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7515 -4.1041 6.6720 9.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7166 -127.1941 -109.7472 3.2217 21.7826 -0.7392

JOB |

Energies

Energy Value Units
SCF Done: -1284.08924916 Eh

Energy Value Units
HF -1284.0892492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7515 -4.1041 6.6720 9.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7166 -127.1941 -109.7472 3.2217 21.7826 -0.7392

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1284.14835812 Eh

Energy Value Units
HF -1284.1483581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6447 -4.0217 6.5705 8.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0102 -126.7587 -109.7753 3.0089 21.5487 -0.8509

Report data Creative Commons License
This HTML file Creative Commons License