GENERAL INFO

Title: imazamethabenz-methyl_p_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431283
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -957.292585805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9847 3.8099 0.9755 8.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2885 -111.6656 -133.5921 -10.6366 8.4424 5.7060

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Energies

Energy Value Units
SCF Done: -957.292585805 Eh
Zero-point correction 0.337078 Eh
Thermal correction to Energy 0.358494 Eh
Thermal correction to Enthalpy 0.359438 Eh
Thermal correction to Gibbs Free Energy 0.285492 Eh
Sum of electronic and zero-point Energies -956.955507 Eh
Sum of electronic and thermal Energies -956.934092 Eh
Sum of electronic and thermal Enthalpies -956.933148 Eh
Sum of electronic and thermal Free Energies -957.007094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9847 3.8099 0.9755 8.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2885 -111.6656 -133.5921 -10.6366 8.4424 5.7060

JOB |

Energies

Energy Value Units
SCF Done: -957.292585805 Eh

Energy Value Units
HF -957.2925858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9847 3.8099 0.9755 8.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2885 -111.6656 -133.5921 -10.6366 8.4424 5.7060

JOB |

Energies

Energy Value Units
SCF Done: -957.292585805 Eh

Energy Value Units
HF -957.2925858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9847 3.8099 0.9755 8.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2885 -111.6656 -133.5921 -10.6366 8.4424 5.7060

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -957.356104431 Eh

Energy Value Units
HF -957.3561044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0375 3.8305 1.0010 8.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1010 -112.0667 -133.1838 -10.4916 8.4596 5.5322

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