GENERAL INFO

Title: ofurace_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380930
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

JOB |

Energies

Energy Value Units
SCF Done: -1284.06716485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9837 0.6047 3.2749 4.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9941 -130.2077 -110.9923 10.7062 10.5584 0.6392

JOB |

Energies

Energy Value Units
SCF Done: -1284.06716485 Eh
Zero-point correction 0.281029 Eh
Thermal correction to Energy 0.298998 Eh
Thermal correction to Enthalpy 0.299942 Eh
Thermal correction to Gibbs Free Energy 0.234599 Eh
Sum of electronic and zero-point Energies -1283.786136 Eh
Sum of electronic and thermal Energies -1283.768167 Eh
Sum of electronic and thermal Enthalpies -1283.767223 Eh
Sum of electronic and thermal Free Energies -1283.832566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9837 0.6047 3.2749 4.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9941 -130.2077 -110.9923 10.7062 10.5584 0.6392

JOB |

Energies

Energy Value Units
SCF Done: -1284.06716485 Eh

Energy Value Units
HF -1284.0671649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9837 0.6047 3.2749 4.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9941 -130.2077 -110.9923 10.7062 10.5584 0.6392

JOB |

Energies

Energy Value Units
SCF Done: -1284.06716485 Eh

Energy Value Units
HF -1284.0671649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9837 0.6047 3.2749 4.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9941 -130.2077 -110.9923 10.7062 10.5584 0.6392

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1284.12798734 Eh

Energy Value Units
HF -1284.1279873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8617 0.6204 3.1651 4.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4005 -129.5868 -110.9742 10.1867 10.3250 0.4446

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