GENERAL INFO

Title: butralin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378863
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: -1011.44865956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5591 -1.5791 2.9431 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2680 -164.6420 -130.7474 -4.8393 -7.2445 0.9626

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Energies

Energy Value Units
SCF Done: -1011.44865956 Eh
Zero-point correction 0.346223 Eh
Thermal correction to Energy 0.367575 Eh
Thermal correction to Enthalpy 0.368519 Eh
Thermal correction to Gibbs Free Energy 0.296254 Eh
Sum of electronic and zero-point Energies -1011.102436 Eh
Sum of electronic and thermal Energies -1011.081085 Eh
Sum of electronic and thermal Enthalpies -1011.080140 Eh
Sum of electronic and thermal Free Energies -1011.152406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5591 -1.5791 2.9431 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2680 -164.6420 -130.7474 -4.8393 -7.2445 0.9626

JOB |

Energies

Energy Value Units
SCF Done: -1011.44865956 Eh

Energy Value Units
HF -1011.4486596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5591 -1.5791 2.9431 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2680 -164.6420 -130.7474 -4.8393 -7.2445 0.9626

JOB |

Energies

Energy Value Units
SCF Done: -1011.44865956 Eh

Energy Value Units
HF -1011.4486596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5591 -1.5791 2.9431 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2680 -164.6420 -130.7474 -4.8393 -7.2445 0.9626

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.51452039 Eh

Energy Value Units
HF -1011.5145204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4518 -1.4983 2.8607 4.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1559 -163.4316 -130.1883 -4.8582 -6.9728 0.8292

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