GENERAL INFO

Title: butralin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378875
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21N3O4
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: -1011.43932801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5930 -0.9273 1.3313 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2544 -154.8171 -129.2211 1.3926 4.8222 -1.9872

JOB |

Energies

Energy Value Units
SCF Done: -1011.43932801 Eh
Zero-point correction 0.347045 Eh
Thermal correction to Energy 0.368635 Eh
Thermal correction to Enthalpy 0.369579 Eh
Thermal correction to Gibbs Free Energy 0.296062 Eh
Sum of electronic and zero-point Energies -1011.092283 Eh
Sum of electronic and thermal Energies -1011.070693 Eh
Sum of electronic and thermal Enthalpies -1011.069749 Eh
Sum of electronic and thermal Free Energies -1011.143266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5930 -0.9273 1.3313 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2544 -154.8171 -129.2211 1.3926 4.8222 -1.9872

JOB |

Energies

Energy Value Units
SCF Done: -1011.43932801 Eh

Energy Value Units
HF -1011.439328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5930 -0.9273 1.3313 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2544 -154.8171 -129.2211 1.3926 4.8222 -1.9872

JOB |

Energies

Energy Value Units
SCF Done: -1011.43932801 Eh

Energy Value Units
HF -1011.439328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5930 -0.9273 1.3313 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2544 -154.8171 -129.2211 1.3926 4.8222 -1.9872

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.50744963 Eh

Energy Value Units
HF -1011.5074496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5009 -0.8489 1.2741 2.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2637 -153.3190 -128.6868 1.4805 4.5636 -1.9409

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