GENERAL INFO

Title: lactofen_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365352
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
-4.2025 -2.9678 -3.9316 6.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4695 -185.0621 -180.0672 1.2787 -7.1762 -3.5449

JOB |

Energies

Energy Value Units
SCF Done: -2074.56922992 Eh
Zero-point correction 0.323284 Eh
Thermal correction to Energy 0.352136 Eh
Thermal correction to Enthalpy 0.353080 Eh
Thermal correction to Gibbs Free Energy 0.258643 Eh
Sum of electronic and zero-point Energies -2074.245946 Eh
Sum of electronic and thermal Energies -2074.217094 Eh
Sum of electronic and thermal Enthalpies -2074.216150 Eh
Sum of electronic and thermal Free Energies -2074.310587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2025 -2.9678 -3.9316 6.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4695 -185.0621 -180.0672 1.2787 -7.1762 -3.5449

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
-4.2025 -2.9678 -3.9316 6.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4695 -185.0621 -180.0672 1.2787 -7.1762 -3.5449

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
-4.2025 -2.9678 -3.9316 6.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4695 -185.0621 -180.0672 1.2787 -7.1762 -3.5449

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.68765694 Eh

Energy Value Units
HF -2074.6876569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1339 -3.0017 -3.9011 6.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7822 -184.3013 -179.3866 1.3931 -7.0796 -3.6130

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