GENERAL INFO

Title: lactofen_CONF172_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365355
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15ClF3NO7
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: -2074.56874901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8726 -3.1911 1.5218 5.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3823 -185.0959 -185.2938 -3.9287 -8.3211 10.0969

JOB |

Energies

Energy Value Units
SCF Done: -2074.56874901 Eh
Zero-point correction 0.323140 Eh
Thermal correction to Energy 0.352080 Eh
Thermal correction to Enthalpy 0.353025 Eh
Thermal correction to Gibbs Free Energy 0.257931 Eh
Sum of electronic and zero-point Energies -2074.245609 Eh
Sum of electronic and thermal Energies -2074.216669 Eh
Sum of electronic and thermal Enthalpies -2074.215724 Eh
Sum of electronic and thermal Free Energies -2074.310818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8726 -3.1911 1.5218 5.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3823 -185.0959 -185.2938 -3.9287 -8.3211 10.0969

JOB |

Energies

Energy Value Units
SCF Done: -2074.56874901 Eh

Energy Value Units
HF -2074.568749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8726 -3.1911 1.5218 5.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3823 -185.0959 -185.2938 -3.9287 -8.3211 10.0969

JOB |

Energies

Energy Value Units
SCF Done: -2074.56874901 Eh

Energy Value Units
HF -2074.568749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8726 -3.1911 1.5218 5.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3823 -185.0959 -185.2938 -3.9287 -8.3211 10.0969

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.68714781 Eh

Energy Value Units
HF -2074.6871478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8499 -3.2418 1.5414 5.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0066 -184.5939 -184.4628 -3.7231 -8.1799 9.7707

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