GENERAL INFO

Title: valifenalate_CONF197_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399531
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H27ClN2O5
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: -1686.62272063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 2.7580 -0.3462 3.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9302 -169.2392 -165.8811 19.9447 2.3662 -3.2724

JOB |

Energies

Energy Value Units
SCF Done: -1686.62272063 Eh
Zero-point correction 0.446685 Eh
Thermal correction to Energy 0.475961 Eh
Thermal correction to Enthalpy 0.476906 Eh
Thermal correction to Gibbs Free Energy 0.381661 Eh
Sum of electronic and zero-point Energies -1686.176036 Eh
Sum of electronic and thermal Energies -1686.146759 Eh
Sum of electronic and thermal Enthalpies -1686.145815 Eh
Sum of electronic and thermal Free Energies -1686.241060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 2.7580 -0.3462 3.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9302 -169.2392 -165.8811 19.9447 2.3662 -3.2724

JOB |

Energies

Energy Value Units
SCF Done: -1686.62272063 Eh

Energy Value Units
HF -1686.6227206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 2.7580 -0.3462 3.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9303 -169.2392 -165.8811 19.9447 2.3662 -3.2724

JOB |

Energies

Energy Value Units
SCF Done: -1686.62272063 Eh

Energy Value Units
HF -1686.6227206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 2.7580 -0.3462 3.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9303 -169.2392 -165.8811 19.9447 2.3662 -3.2724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.71006836 Eh

Energy Value Units
HF -1686.7100684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7558 2.7038 -0.4219 3.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9861 -168.7249 -165.6985 20.0133 2.2372 -3.3882

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