GENERAL INFO

Title: Amitraz_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344653
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23N3
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: -902.415180582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.8467 -0.6862 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8207 -126.6114 -136.0751 -0.0517 -0.0271 -2.9365

JOB |

Energies

Energy Value Units
SCF Done: -902.415180582 Eh
Zero-point correction 0.377912 Eh
Thermal correction to Energy 0.400993 Eh
Thermal correction to Enthalpy 0.401937 Eh
Thermal correction to Gibbs Free Energy 0.321545 Eh
Sum of electronic and zero-point Energies -902.037269 Eh
Sum of electronic and thermal Energies -902.014188 Eh
Sum of electronic and thermal Enthalpies -902.013243 Eh
Sum of electronic and thermal Free Energies -902.093636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.8467 -0.6862 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8207 -126.6114 -136.0751 -0.0517 -0.0271 -2.9365

JOB |

Energies

Energy Value Units
SCF Done: -902.415180582 Eh

Energy Value Units
HF -902.4151806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.8467 -0.6862 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8206 -126.6114 -136.0752 -0.0517 -0.0271 -2.9365

JOB |

Energies

Energy Value Units
SCF Done: -902.415180582 Eh

Energy Value Units
HF -902.4151806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.8467 -0.6862 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8206 -126.6114 -136.0752 -0.0517 -0.0271 -2.9365

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.478717051 Eh

Energy Value Units
HF -902.4787171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.7627 -0.6306 0.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6433 -126.9309 -135.6199 -0.0455 -0.0267 -2.6804

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