GENERAL INFO

Title: imazamethabenz-methyl_m_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431307
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

JOB |

Energies

Energy Value Units
SCF Done: -957.269027147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3021 -0.5437 1.4320 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8364 -110.1289 -134.4000 -2.4377 -8.8156 2.7597

JOB |

Energies

Energy Value Units
SCF Done: -957.269027147 Eh
Zero-point correction 0.337360 Eh
Thermal correction to Energy 0.358941 Eh
Thermal correction to Enthalpy 0.359885 Eh
Thermal correction to Gibbs Free Energy 0.284704 Eh
Sum of electronic and zero-point Energies -956.931668 Eh
Sum of electronic and thermal Energies -956.910086 Eh
Sum of electronic and thermal Enthalpies -956.909142 Eh
Sum of electronic and thermal Free Energies -956.984323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3021 -0.5437 1.4320 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8364 -110.1290 -134.4000 -2.4377 -8.8156 2.7597

JOB |

Energies

Energy Value Units
SCF Done: -957.269027147 Eh

Energy Value Units
HF -957.2690271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3021 -0.5437 1.4320 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8364 -110.1289 -134.4000 -2.4377 -8.8156 2.7597

JOB |

Energies

Energy Value Units
SCF Done: -957.269027147 Eh

Energy Value Units
HF -957.2690271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3021 -0.5437 1.4320 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8364 -110.1289 -134.4000 -2.4377 -8.8156 2.7597

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.333973419 Eh

Energy Value Units
HF -957.3339734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3023 -0.5749 1.4366 5.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7448 -110.5732 -133.9008 -2.3801 -8.5773 2.8159

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