GENERAL INFO

Title: terbuthylazine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403013
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: -1086.84586128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7916 -5.6083 0.1273 6.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5391 -96.8462 -100.0871 -13.6812 -1.0694 0.8564

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Energies

Energy Value Units
SCF Done: -1086.84586128 Eh
Zero-point correction 0.256932 Eh
Thermal correction to Energy 0.273175 Eh
Thermal correction to Enthalpy 0.274119 Eh
Thermal correction to Gibbs Free Energy 0.212349 Eh
Sum of electronic and zero-point Energies -1086.588929 Eh
Sum of electronic and thermal Energies -1086.572687 Eh
Sum of electronic and thermal Enthalpies -1086.571743 Eh
Sum of electronic and thermal Free Energies -1086.633512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7916 -5.6083 0.1273 6.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5391 -96.8462 -100.0871 -13.6812 -1.0694 0.8564

JOB |

Energies

Energy Value Units
SCF Done: -1086.84586128 Eh

Energy Value Units
HF -1086.8458613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7916 -5.6083 0.1273 6.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5391 -96.8462 -100.0871 -13.6812 -1.0694 0.8564

JOB |

Energies

Energy Value Units
SCF Done: -1086.84586128 Eh

Energy Value Units
HF -1086.8458613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7916 -5.6083 0.1273 6.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5391 -96.8462 -100.0871 -13.6812 -1.0694 0.8564

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1086.89279393 Eh

Energy Value Units
HF -1086.8927939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7596 -5.5376 0.1092 6.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3218 -96.4175 -99.7749 -13.5222 -1.1194 0.9144

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