GENERAL INFO

Title: butralin_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378862
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1011.44824298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -0.9440 2.9598 4.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6736 -164.3068 -130.7208 -5.8534 -7.4437 0.8784

JOB |

Energies

Energy Value Units
SCF Done: -1011.44824298 Eh
Zero-point correction 0.345940 Eh
Thermal correction to Energy 0.367403 Eh
Thermal correction to Enthalpy 0.368347 Eh
Thermal correction to Gibbs Free Energy 0.295399 Eh
Sum of electronic and zero-point Energies -1011.102303 Eh
Sum of electronic and thermal Energies -1011.080840 Eh
Sum of electronic and thermal Enthalpies -1011.079896 Eh
Sum of electronic and thermal Free Energies -1011.152844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -0.9440 2.9598 4.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6736 -164.3068 -130.7208 -5.8534 -7.4437 0.8784

JOB |

Energies

Energy Value Units
SCF Done: -1011.44824298 Eh

Energy Value Units
HF -1011.448243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -0.9440 2.9598 4.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6736 -164.3068 -130.7208 -5.8534 -7.4437 0.8784

JOB |

Energies

Energy Value Units
SCF Done: -1011.44824298 Eh

Energy Value Units
HF -1011.448243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -0.9440 2.9598 4.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6736 -164.3068 -130.7208 -5.8534 -7.4437 0.8784

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.51406910 Eh

Energy Value Units
HF -1011.5140691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4952 -0.8694 2.8750 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5596 -163.0938 -130.1647 -5.8601 -7.1665 0.7357

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