GENERAL INFO

Title: terbuthylazine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403014
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1086.84764149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4447 3.7086 0.0782 7.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5683 -85.2971 -100.0861 12.9761 0.5688 1.0667

JOB |

Energies

Energy Value Units
SCF Done: -1086.84764149 Eh
Zero-point correction 0.257145 Eh
Thermal correction to Energy 0.273264 Eh
Thermal correction to Enthalpy 0.274208 Eh
Thermal correction to Gibbs Free Energy 0.213345 Eh
Sum of electronic and zero-point Energies -1086.590497 Eh
Sum of electronic and thermal Energies -1086.574378 Eh
Sum of electronic and thermal Enthalpies -1086.573433 Eh
Sum of electronic and thermal Free Energies -1086.634297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4447 3.7086 0.0782 7.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5683 -85.2971 -100.0861 12.9761 0.5688 1.0667

JOB |

Energies

Energy Value Units
SCF Done: -1086.84764149 Eh

Energy Value Units
HF -1086.8476415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4447 3.7086 0.0782 7.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5683 -85.2971 -100.0861 12.9761 0.5688 1.0667

JOB |

Energies

Energy Value Units
SCF Done: -1086.84764149 Eh

Energy Value Units
HF -1086.8476415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4447 3.7086 0.0782 7.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5683 -85.2971 -100.0861 12.9761 0.5688 1.0667

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.89462817 Eh

Energy Value Units
HF -1086.8946282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3567 3.6599 0.0945 7.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0806 -84.9949 -99.7840 12.9019 0.5752 1.1346

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