GENERAL INFO

Title: imazamethabenz-methyl_p_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431286
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20N2O3
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: -957.295917838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1642 -1.8874 -1.7754 4.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8611 -120.6756 -135.2105 -20.5488 -11.4605 -12.8992

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Energies

Energy Value Units
SCF Done: -957.295917838 Eh
Zero-point correction 0.336959 Eh
Thermal correction to Energy 0.358296 Eh
Thermal correction to Enthalpy 0.359240 Eh
Thermal correction to Gibbs Free Energy 0.286345 Eh
Sum of electronic and zero-point Energies -956.958959 Eh
Sum of electronic and thermal Energies -956.937622 Eh
Sum of electronic and thermal Enthalpies -956.936678 Eh
Sum of electronic and thermal Free Energies -957.009573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1642 -1.8874 -1.7754 4.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8611 -120.6756 -135.2105 -20.5488 -11.4605 -12.8992

JOB |

Energies

Energy Value Units
SCF Done: -957.295917838 Eh

Energy Value Units
HF -957.2959178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1642 -1.8874 -1.7754 4.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8611 -120.6756 -135.2105 -20.5488 -11.4605 -12.8992

JOB |

Energies

Energy Value Units
SCF Done: -957.295917838 Eh

Energy Value Units
HF -957.2959178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1642 -1.8874 -1.7754 4.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8611 -120.6756 -135.2105 -20.5488 -11.4605 -12.8992

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -957.359793788 Eh

Energy Value Units
HF -957.3597938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1729 -1.9325 -1.8048 4.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0042 -120.9909 -134.7194 -20.2934 -11.4110 -12.8709

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