GENERAL INFO

Title: butralin_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279114
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: -1011.44866381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5380 -1.6039 2.9621 4.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2513 -164.6758 -130.7572 -4.8798 -7.2278 0.9712

JOB |

Energies

Energy Value Units
SCF Done: -1011.44866381 Eh
Zero-point correction 0.346188 Eh
Thermal correction to Energy 0.367561 Eh
Thermal correction to Enthalpy 0.368505 Eh
Thermal correction to Gibbs Free Energy 0.296108 Eh
Sum of electronic and zero-point Energies -1011.102476 Eh
Sum of electronic and thermal Energies -1011.081103 Eh
Sum of electronic and thermal Enthalpies -1011.080159 Eh
Sum of electronic and thermal Free Energies -1011.152556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5380 -1.6039 2.9621 4.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2513 -164.6758 -130.7572 -4.8798 -7.2278 0.9712

JOB |

Energies

Energy Value Units
SCF Done: -1011.44866381 Eh

Energy Value Units
HF -1011.4486638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5380 -1.6039 2.9621 4.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2513 -164.6758 -130.7572 -4.8798 -7.2278 0.9711

JOB |

Energies

Energy Value Units
SCF Done: -1011.44866381 Eh

Energy Value Units
HF -1011.4486638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5380 -1.6039 2.9621 4.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2513 -164.6758 -130.7572 -4.8798 -7.2278 0.9711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.51452957 Eh

Energy Value Units
HF -1011.5145296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4308 -1.5220 2.8796 4.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1381 -163.4606 -130.1995 -4.8981 -6.9585 0.8369

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