GENERAL INFO

Title: valifenalate_CONF108_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399529
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H27ClN2O5
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1686.65727633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2808 3.9205 7.0957 8.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1456 -163.9598 -170.5296 -1.3709 -10.8380 -10.4110

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Energies

Energy Value Units
SCF Done: -1686.65727633 Eh
Zero-point correction 0.446020 Eh
Thermal correction to Energy 0.475178 Eh
Thermal correction to Enthalpy 0.476122 Eh
Thermal correction to Gibbs Free Energy 0.382881 Eh
Sum of electronic and zero-point Energies -1686.211257 Eh
Sum of electronic and thermal Energies -1686.182099 Eh
Sum of electronic and thermal Enthalpies -1686.181154 Eh
Sum of electronic and thermal Free Energies -1686.274395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2808 3.9206 7.0957 8.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1456 -163.9598 -170.5296 -1.3710 -10.8380 -10.4110

JOB |

Energies

Energy Value Units
SCF Done: -1686.65727633 Eh

Energy Value Units
HF -1686.6572763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2808 3.9205 7.0957 8.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1456 -163.9598 -170.5296 -1.3709 -10.8380 -10.4110

JOB |

Energies

Energy Value Units
SCF Done: -1686.65727633 Eh

Energy Value Units
HF -1686.6572763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2808 3.9205 7.0957 8.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1456 -163.9598 -170.5296 -1.3709 -10.8380 -10.4110

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.74286747 Eh

Energy Value Units
HF -1686.7428675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2925 3.8196 7.0990 8.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6096 -163.9893 -169.9728 -1.1559 -10.8707 -10.1733

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