GENERAL INFO

Title: imazamethabenz-methyl_m_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431303
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: -957.294976047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3561 0.4845 -1.8450 6.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7953 -113.8927 -132.0957 -17.5531 4.4582 -3.1983

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Energies

Energy Value Units
SCF Done: -957.294976047 Eh
Zero-point correction 0.337045 Eh
Thermal correction to Energy 0.358418 Eh
Thermal correction to Enthalpy 0.359363 Eh
Thermal correction to Gibbs Free Energy 0.286237 Eh
Sum of electronic and zero-point Energies -956.957931 Eh
Sum of electronic and thermal Energies -956.936558 Eh
Sum of electronic and thermal Enthalpies -956.935613 Eh
Sum of electronic and thermal Free Energies -957.008739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3561 0.4845 -1.8450 6.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7953 -113.8927 -132.0957 -17.5531 4.4582 -3.1983

JOB |

Energies

Energy Value Units
SCF Done: -957.294976047 Eh

Energy Value Units
HF -957.294976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3561 0.4845 -1.8450 6.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7953 -113.8927 -132.0957 -17.5530 4.4582 -3.1983

JOB |

Energies

Energy Value Units
SCF Done: -957.294976047 Eh

Energy Value Units
HF -957.294976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3561 0.4845 -1.8450 6.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7953 -113.8927 -132.0957 -17.5530 4.4582 -3.1983

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -957.359006911 Eh

Energy Value Units
HF -957.3590069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3835 0.4383 -1.8932 6.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8260 -114.1783 -131.6357 -17.2948 4.2623 -3.3616

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