GENERAL INFO

Title: aminocyclopyrachlor_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378181
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H8ClN3O2
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: -1084.78848554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -2.0807 -1.1260 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3856 -73.6280 -91.9241 -4.3797 -4.0762 -3.6416

JOB |

Energies

Energy Value Units
SCF Done: -1084.78848554 Eh
Zero-point correction 0.159633 Eh
Thermal correction to Energy 0.172175 Eh
Thermal correction to Enthalpy 0.173119 Eh
Thermal correction to Gibbs Free Energy 0.118999 Eh
Sum of electronic and zero-point Energies -1084.628853 Eh
Sum of electronic and thermal Energies -1084.616311 Eh
Sum of electronic and thermal Enthalpies -1084.615367 Eh
Sum of electronic and thermal Free Energies -1084.669487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -2.0807 -1.1260 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3856 -73.6280 -91.9241 -4.3797 -4.0763 -3.6416

JOB |

Energies

Energy Value Units
SCF Done: -1084.78848554 Eh

Energy Value Units
HF -1084.7884855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -2.0807 -1.1260 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3856 -73.6280 -91.9241 -4.3797 -4.0763 -3.6416

JOB |

Energies

Energy Value Units
SCF Done: -1084.78848554 Eh

Energy Value Units
HF -1084.7884855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -2.0807 -1.1260 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3856 -73.6280 -91.9241 -4.3797 -4.0763 -3.6416

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.83888459 Eh

Energy Value Units
HF -1084.8388846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4626 -2.0612 -1.1383 2.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3255 -73.5749 -91.3830 -4.3554 -3.9272 -3.7016

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