GENERAL INFO

Title: lactofen_CONF249_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365353
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: -2074.56922992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2031 -2.9684 -3.9317 6.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4668 -185.0637 -180.0670 1.2783 -7.1764 -3.5434

JOB |

Energies

Energy Value Units
SCF Done: -2074.56922992 Eh
Zero-point correction 0.323285 Eh
Thermal correction to Energy 0.352136 Eh
Thermal correction to Enthalpy 0.353081 Eh
Thermal correction to Gibbs Free Energy 0.258650 Eh
Sum of electronic and zero-point Energies -2074.245945 Eh
Sum of electronic and thermal Energies -2074.217093 Eh
Sum of electronic and thermal Enthalpies -2074.216149 Eh
Sum of electronic and thermal Free Energies -2074.310580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2031 -2.9684 -3.9317 6.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4668 -185.0637 -180.0670 1.2783 -7.1764 -3.5434

JOB |

Energies

Energy Value Units
SCF Done: -2074.56922992 Eh

Energy Value Units
HF -2074.5692299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2031 -2.9684 -3.9317 6.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4668 -185.0637 -180.0670 1.2783 -7.1764 -3.5434

JOB |

Energies

Energy Value Units
SCF Done: -2074.56922992 Eh

Energy Value Units
HF -2074.5692299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2031 -2.9684 -3.9317 6.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4668 -185.0637 -180.0670 1.2783 -7.1764 -3.5434

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.68765730 Eh

Energy Value Units
HF -2074.6876573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1345 -3.0023 -3.9011 6.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7796 -184.3026 -179.3865 1.3927 -7.0798 -3.6116

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