GENERAL INFO

Title: metyltetrapole_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233671
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: -1673.77578915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 0.6749 1.8800 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6734 -165.8355 -168.9360 1.9583 0.5589 0.9020

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Energies

Energy Value Units
SCF Done: -1673.77578915 Eh
Zero-point correction 0.342836 Eh
Thermal correction to Energy 0.366723 Eh
Thermal correction to Enthalpy 0.367667 Eh
Thermal correction to Gibbs Free Energy 0.286860 Eh
Sum of electronic and zero-point Energies -1673.432953 Eh
Sum of electronic and thermal Energies -1673.409066 Eh
Sum of electronic and thermal Enthalpies -1673.408122 Eh
Sum of electronic and thermal Free Energies -1673.488930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 0.6749 1.8800 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6734 -165.8355 -168.9360 1.9583 0.5589 0.9020

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578915 Eh

Energy Value Units
HF -1673.7757892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 0.6749 1.8800 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6733 -165.8355 -168.9360 1.9584 0.5589 0.9020

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578915 Eh

Energy Value Units
HF -1673.7757892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 0.6749 1.8800 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6733 -165.8355 -168.9360 1.9584 0.5589 0.9020

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.86605054 Eh

Energy Value Units
HF -1673.8660505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5406 0.7502 1.7443 2.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7208 -165.1910 -168.5823 1.9196 0.4218 0.9240

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