GENERAL INFO

Title: imazamethabenz-methyl_m_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431296
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

JOB |

Energies

Energy Value Units
SCF Done: -957.292811465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3494 -2.8995 -1.5679 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7894 -117.0934 -133.8093 9.0391 -6.2315 -9.9226

JOB |

Energies

Energy Value Units
SCF Done: -957.292811465 Eh
Zero-point correction 0.337258 Eh
Thermal correction to Energy 0.358602 Eh
Thermal correction to Enthalpy 0.359546 Eh
Thermal correction to Gibbs Free Energy 0.284885 Eh
Sum of electronic and zero-point Energies -956.955553 Eh
Sum of electronic and thermal Energies -956.934209 Eh
Sum of electronic and thermal Enthalpies -956.933265 Eh
Sum of electronic and thermal Free Energies -957.007927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3494 -2.8995 -1.5679 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7894 -117.0934 -133.8093 9.0391 -6.2315 -9.9226

JOB |

Energies

Energy Value Units
SCF Done: -957.292811465 Eh

Energy Value Units
HF -957.2928115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3494 -2.8995 -1.5679 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7894 -117.0934 -133.8093 9.0391 -6.2315 -9.9226

JOB |

Energies

Energy Value Units
SCF Done: -957.292811465 Eh

Energy Value Units
HF -957.2928115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3494 -2.8995 -1.5679 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7894 -117.0934 -133.8093 9.0391 -6.2315 -9.9226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.356274482 Eh

Energy Value Units
HF -957.3562745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3461 -2.9296 -1.6118 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0884 -117.3669 -133.2859 9.0145 -6.1757 -9.8829

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