GENERAL INFO

Title: aminocyclopyrachlor_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378179
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: -1084.78849317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 2.0512 0.9331 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3612 -73.7222 -91.9632 -4.3080 -3.7575 -4.4075

JOB |

Energies

Energy Value Units
SCF Done: -1084.78849317 Eh
Zero-point correction 0.159969 Eh
Thermal correction to Energy 0.173147 Eh
Thermal correction to Enthalpy 0.174091 Eh
Thermal correction to Gibbs Free Energy 0.118715 Eh
Sum of electronic and zero-point Energies -1084.628525 Eh
Sum of electronic and thermal Energies -1084.615346 Eh
Sum of electronic and thermal Enthalpies -1084.614402 Eh
Sum of electronic and thermal Free Energies -1084.669778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 2.0512 0.9331 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3612 -73.7222 -91.9632 -4.3080 -3.7575 -4.4075

JOB |

Energies

Energy Value Units
SCF Done: -1084.78849317 Eh

Energy Value Units
HF -1084.7884932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 2.0512 0.9331 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3612 -73.7222 -91.9632 -4.3080 -3.7575 -4.4075

JOB |

Energies

Energy Value Units
SCF Done: -1084.78849317 Eh

Energy Value Units
HF -1084.7884932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 2.0512 0.9331 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3612 -73.7222 -91.9632 -4.3080 -3.7575 -4.4075

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.83888580 Eh

Energy Value Units
HF -1084.8388858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4743 2.0327 0.9610 2.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2965 -73.6695 -91.4196 -4.2914 -3.6373 -4.4191

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