GENERAL INFO

Title: imazamethabenz-methyl_p_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431291
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: -957.271886609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0966 1.7790 1.7815 5.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6843 -116.2709 -131.3437 -8.5667 -3.5575 -9.5965

JOB |

Energies

Energy Value Units
SCF Done: -957.271886609 Eh
Zero-point correction 0.337948 Eh
Thermal correction to Energy 0.359210 Eh
Thermal correction to Enthalpy 0.360154 Eh
Thermal correction to Gibbs Free Energy 0.286729 Eh
Sum of electronic and zero-point Energies -956.933939 Eh
Sum of electronic and thermal Energies -956.912676 Eh
Sum of electronic and thermal Enthalpies -956.911732 Eh
Sum of electronic and thermal Free Energies -956.985157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0966 1.7790 1.7815 5.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6843 -116.2709 -131.3437 -8.5667 -3.5575 -9.5965

JOB |

Energies

Energy Value Units
SCF Done: -957.271886609 Eh

Energy Value Units
HF -957.2718866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0966 1.7790 1.7815 5.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6843 -116.2709 -131.3437 -8.5667 -3.5575 -9.5965

JOB |

Energies

Energy Value Units
SCF Done: -957.271886609 Eh

Energy Value Units
HF -957.2718866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0966 1.7790 1.7815 5.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6843 -116.2709 -131.3437 -8.5667 -3.5575 -9.5965

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.336659311 Eh

Energy Value Units
HF -957.3366593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1169 1.7744 1.7880 5.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6952 -116.4880 -130.8771 -8.4021 -3.4090 -9.4405

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