GENERAL INFO

Title: terbuthylazine_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403020
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: -1086.83149440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3524 2.6251 0.1692 5.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9464 -89.3439 -99.8650 9.4465 0.3761 0.8637

JOB |

Energies

Energy Value Units
SCF Done: -1086.83149440 Eh
Zero-point correction 0.258110 Eh
Thermal correction to Energy 0.274127 Eh
Thermal correction to Enthalpy 0.275071 Eh
Thermal correction to Gibbs Free Energy 0.214421 Eh
Sum of electronic and zero-point Energies -1086.573384 Eh
Sum of electronic and thermal Energies -1086.557367 Eh
Sum of electronic and thermal Enthalpies -1086.556423 Eh
Sum of electronic and thermal Free Energies -1086.617073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3524 2.6251 0.1692 5.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9465 -89.3439 -99.8650 9.4465 0.3761 0.8637

JOB |

Energies

Energy Value Units
SCF Done: -1086.83149440 Eh

Energy Value Units
HF -1086.8314944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3524 2.6251 0.1692 5.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9464 -89.3439 -99.8650 9.4466 0.3761 0.8637

JOB |

Energies

Energy Value Units
SCF Done: -1086.83149440 Eh

Energy Value Units
HF -1086.8314944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3524 2.6251 0.1692 5.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9464 -89.3439 -99.8650 9.4466 0.3761 0.8637

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.87928573 Eh

Energy Value Units
HF -1086.8792857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2537 2.5626 0.1705 4.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4527 -89.1357 -99.5402 9.3061 0.3929 0.8847

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