GENERAL INFO

Title: terbuthylazine_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403019
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H16ClN5
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: -1086.83085649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4397 -3.7893 0.0120 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4504 -97.5419 -99.8803 -9.4133 -0.9121 0.8267

JOB |

Energies

Energy Value Units
SCF Done: -1086.83085649 Eh
Zero-point correction 0.258059 Eh
Thermal correction to Energy 0.274117 Eh
Thermal correction to Enthalpy 0.275061 Eh
Thermal correction to Gibbs Free Energy 0.214169 Eh
Sum of electronic and zero-point Energies -1086.572797 Eh
Sum of electronic and thermal Energies -1086.556740 Eh
Sum of electronic and thermal Enthalpies -1086.555796 Eh
Sum of electronic and thermal Free Energies -1086.616687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4397 -3.7893 0.0120 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4503 -97.5419 -99.8804 -9.4133 -0.9121 0.8267

JOB |

Energies

Energy Value Units
SCF Done: -1086.83085649 Eh

Energy Value Units
HF -1086.8308565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4397 -3.7893 0.0120 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4504 -97.5419 -99.8803 -9.4133 -0.9121 0.8267

JOB |

Energies

Energy Value Units
SCF Done: -1086.83085649 Eh

Energy Value Units
HF -1086.8308565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4397 -3.7893 0.0120 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4504 -97.5419 -99.8803 -9.4133 -0.9121 0.8267

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.87856173 Eh

Energy Value Units
HF -1086.8785617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3937 -3.6988 0.0055 4.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2530 -97.1661 -99.5567 -9.2168 -0.9143 0.8420

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