GENERAL INFO

Title: metyltetraprole_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423944
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN6O2
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: -1673.77578940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4821 0.6731 1.8791 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6625 -165.8328 -168.9407 -1.9472 -0.5107 0.8964

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Energies

Energy Value Units
SCF Done: -1673.77578939 Eh
Zero-point correction 0.342833 Eh
Thermal correction to Energy 0.366723 Eh
Thermal correction to Enthalpy 0.367667 Eh
Thermal correction to Gibbs Free Energy 0.286815 Eh
Sum of electronic and zero-point Energies -1673.432957 Eh
Sum of electronic and thermal Energies -1673.409067 Eh
Sum of electronic and thermal Enthalpies -1673.408122 Eh
Sum of electronic and thermal Free Energies -1673.488975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4821 0.6731 1.8791 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6625 -165.8328 -168.9407 -1.9472 -0.5107 0.8964

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578940 Eh

Energy Value Units
HF -1673.7757894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4821 0.6731 1.8791 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6625 -165.8328 -168.9407 -1.9472 -0.5107 0.8964

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578940 Eh

Energy Value Units
HF -1673.7757894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4821 0.6731 1.8791 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6625 -165.8328 -168.9407 -1.9472 -0.5107 0.8964

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1673.86605119 Eh

Energy Value Units
HF -1673.8660512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5428 0.7486 1.7434 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7107 -165.1882 -168.5871 -1.9090 -0.3747 0.9185

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