GENERAL INFO

Title: butralin_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279113
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: -1011.44824271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5989 -0.9544 2.9577 4.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6754 -164.2912 -130.7251 -5.8586 -7.4311 0.8909

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Energies

Energy Value Units
SCF Done: -1011.44824271 Eh
Zero-point correction 0.345945 Eh
Thermal correction to Energy 0.367406 Eh
Thermal correction to Enthalpy 0.368350 Eh
Thermal correction to Gibbs Free Energy 0.295411 Eh
Sum of electronic and zero-point Energies -1011.102298 Eh
Sum of electronic and thermal Energies -1011.080837 Eh
Sum of electronic and thermal Enthalpies -1011.079893 Eh
Sum of electronic and thermal Free Energies -1011.152832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5989 -0.9544 2.9577 4.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6754 -164.2912 -130.7251 -5.8586 -7.4311 0.8909

JOB |

Energies

Energy Value Units
SCF Done: -1011.44824271 Eh

Energy Value Units
HF -1011.4482427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5989 -0.9544 2.9577 4.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6754 -164.2912 -130.7251 -5.8585 -7.4311 0.8909

JOB |

Energies

Energy Value Units
SCF Done: -1011.44824271 Eh

Energy Value Units
HF -1011.4482427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5989 -0.9544 2.9577 4.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6754 -164.2912 -130.7251 -5.8585 -7.4311 0.8909

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.51406880 Eh

Energy Value Units
HF -1011.5140688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4944 -0.8797 2.8731 3.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5614 -163.0784 -130.1690 -5.8653 -7.1544 0.7478

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