GENERAL INFO

Title: butralin_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378861
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: -1011.44866406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 -1.6066 2.9659 4.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2533 -164.6817 -130.7559 -4.8822 -7.2316 0.9722

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Energies

Energy Value Units
SCF Done: -1011.44866406 Eh
Zero-point correction 0.346186 Eh
Thermal correction to Energy 0.367560 Eh
Thermal correction to Enthalpy 0.368504 Eh
Thermal correction to Gibbs Free Energy 0.296097 Eh
Sum of electronic and zero-point Energies -1011.102478 Eh
Sum of electronic and thermal Energies -1011.081104 Eh
Sum of electronic and thermal Enthalpies -1011.080160 Eh
Sum of electronic and thermal Free Energies -1011.152567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 -1.6066 2.9659 4.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2533 -164.6817 -130.7559 -4.8822 -7.2316 0.9722

JOB |

Energies

Energy Value Units
SCF Done: -1011.44866406 Eh

Energy Value Units
HF -1011.4486641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 -1.6066 2.9659 4.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2533 -164.6817 -130.7559 -4.8822 -7.2316 0.9722

JOB |

Energies

Energy Value Units
SCF Done: -1011.44866406 Eh

Energy Value Units
HF -1011.4486641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 -1.6066 2.9659 4.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2533 -164.6817 -130.7559 -4.8822 -7.2316 0.9722

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1011.51453022 Eh

Energy Value Units
HF -1011.5145302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4300 -1.5246 2.8833 4.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1399 -163.4662 -130.1984 -4.9005 -6.9622 0.8378

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