GENERAL INFO

Title: metyltetrapole_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233667
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: -1673.77578930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 0.6728 1.8808 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6704 -165.8406 -168.9343 1.9555 0.5346 0.8996

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Energies

Energy Value Units
SCF Done: -1673.77578930 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 0.286833 Eh
Sum of electronic and zero-point Energies -1673.432956 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 -1673.488956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 0.6728 1.8808 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6703 -165.8406 -168.9343 1.9555 0.5346 0.8996

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578930 Eh

Energy Value Units
HF -1673.7757893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 0.6728 1.8808 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6704 -165.8406 -168.9343 1.9555 0.5346 0.8996

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578930 Eh

Energy Value Units
HF -1673.7757893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 0.6728 1.8808 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6704 -165.8406 -168.9343 1.9555 0.5346 0.8996

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1673.86605086 Eh

Energy Value Units
HF -1673.8660509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5418 0.7483 1.7451 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7182 -165.1959 -168.5808 1.9169 0.3979 0.9217

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