GENERAL INFO

Title: imazamethabenz-methyl_p_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431294
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: -957.271282439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4623 -1.7563 -1.6206 3.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4899 -121.6833 -132.4925 -8.1214 5.5769 -7.6881

JOB |

Energies

Energy Value Units
SCF Done: -957.271282439 Eh
Zero-point correction 0.337609 Eh
Thermal correction to Energy 0.359056 Eh
Thermal correction to Enthalpy 0.360000 Eh
Thermal correction to Gibbs Free Energy 0.286536 Eh
Sum of electronic and zero-point Energies -956.933673 Eh
Sum of electronic and thermal Energies -956.912227 Eh
Sum of electronic and thermal Enthalpies -956.911283 Eh
Sum of electronic and thermal Free Energies -956.984747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4623 -1.7563 -1.6206 3.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4900 -121.6833 -132.4925 -8.1214 5.5769 -7.6881

JOB |

Energies

Energy Value Units
SCF Done: -957.271282439 Eh

Energy Value Units
HF -957.2712824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4623 -1.7563 -1.6206 3.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4899 -121.6833 -132.4925 -8.1214 5.5768 -7.6881

JOB |

Energies

Energy Value Units
SCF Done: -957.271282439 Eh

Energy Value Units
HF -957.2712824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4623 -1.7563 -1.6206 3.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4899 -121.6833 -132.4925 -8.1214 5.5768 -7.6881

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.336262841 Eh

Energy Value Units
HF -957.3362628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4453 -1.7792 -1.6225 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4785 -121.9279 -132.0058 -8.0294 5.5170 -7.5333

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