GENERAL INFO

Title: valifenalate_CONF192_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399532
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: -1686.62259718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 2.9168 -0.4859 3.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0501 -168.2689 -166.2997 19.4151 3.5015 -3.7169

JOB |

Energies

Energy Value Units
SCF Done: -1686.62259718 Eh
Zero-point correction 0.446662 Eh
Thermal correction to Energy 0.475946 Eh
Thermal correction to Enthalpy 0.476890 Eh
Thermal correction to Gibbs Free Energy 0.381656 Eh
Sum of electronic and zero-point Energies -1686.175935 Eh
Sum of electronic and thermal Energies -1686.146651 Eh
Sum of electronic and thermal Enthalpies -1686.145707 Eh
Sum of electronic and thermal Free Energies -1686.240941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 2.9168 -0.4859 3.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0501 -168.2689 -166.2997 19.4151 3.5015 -3.7169

JOB |

Energies

Energy Value Units
SCF Done: -1686.62259718 Eh

Energy Value Units
HF -1686.6225972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 2.9168 -0.4859 3.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0501 -168.2689 -166.2997 19.4151 3.5015 -3.7169

JOB |

Energies

Energy Value Units
SCF Done: -1686.62259718 Eh

Energy Value Units
HF -1686.6225972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 2.9168 -0.4859 3.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0501 -168.2689 -166.2997 19.4151 3.5015 -3.7169

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.70994283 Eh

Energy Value Units
HF -1686.7099428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6809 2.8496 -0.5429 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0827 -167.7604 -166.1084 19.5645 3.2497 -3.8227

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