GENERAL INFO

Title: imazamethabenz-methyl_p_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431292
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: -957.271886622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0969 1.7800 1.7810 5.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6818 -116.2760 -131.3411 -8.5683 -3.5558 -9.5952

JOB |

Energies

Energy Value Units
SCF Done: -957.271886622 Eh
Zero-point correction 0.337948 Eh
Thermal correction to Energy 0.359211 Eh
Thermal correction to Enthalpy 0.360155 Eh
Thermal correction to Gibbs Free Energy 0.286729 Eh
Sum of electronic and zero-point Energies -956.933938 Eh
Sum of electronic and thermal Energies -956.912676 Eh
Sum of electronic and thermal Enthalpies -956.911731 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
5.0969 1.7800 1.7810 5.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6818 -116.2760 -131.3411 -8.5683 -3.5558 -9.5952

JOB |

Energies

Energy Value Units
SCF Done: -957.271886622 Eh

Energy Value Units
HF -957.2718866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0969 1.7800 1.7810 5.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6818 -116.2760 -131.3411 -8.5683 -3.5558 -9.5952

JOB |

Energies

Energy Value Units
SCF Done: -957.271886622 Eh

Energy Value Units
HF -957.2718866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0969 1.7800 1.7810 5.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6818 -116.2760 -131.3411 -8.5683 -3.5558 -9.5952

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.336659357 Eh

Energy Value Units
HF -957.3366594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1171 1.7754 1.7875 5.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6927 -116.4930 -130.8745 -8.4036 -3.4073 -9.4392

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