GENERAL INFO

Title: aminocyclopyrachlor_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244994
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: -1084.78805696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3947 2.1618 -0.9665 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7264 -73.1736 -92.2092 -0.7532 -5.5008 2.7281

JOB |

Energies

Energy Value Units
SCF Done: -1084.78805696 Eh
Zero-point correction 0.159970 Eh
Thermal correction to Energy 0.173137 Eh
Thermal correction to Enthalpy 0.174081 Eh
Thermal correction to Gibbs Free Energy 0.118747 Eh
Sum of electronic and zero-point Energies -1084.628087 Eh
Sum of electronic and thermal Energies -1084.614920 Eh
Sum of electronic and thermal Enthalpies -1084.613976 Eh
Sum of electronic and thermal Free Energies -1084.669310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3947 2.1618 -0.9665 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7264 -73.1736 -92.2092 -0.7532 -5.5008 2.7281

JOB |

Energies

Energy Value Units
SCF Done: -1084.78805696 Eh

Energy Value Units
HF -1084.788057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3947 2.1618 -0.9665 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7264 -73.1736 -92.2092 -0.7532 -5.5008 2.7281

JOB |

Energies

Energy Value Units
SCF Done: -1084.78805696 Eh

Energy Value Units
HF -1084.788057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3947 2.1618 -0.9665 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7264 -73.1736 -92.2092 -0.7532 -5.5008 2.7281

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.83844183 Eh

Energy Value Units
HF -1084.8384418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4540 2.1165 -0.9977 2.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5783 -73.1928 -91.6535 -0.8227 -5.4025 2.8020

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