GENERAL INFO

Title: Amitraz_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344652
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: -902.413098359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9327 1.5168 0.0597 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9223 -124.2823 -131.6996 -4.1272 2.8881 -0.9784

JOB |

Energies

Energy Value Units
SCF Done: -902.413098359 Eh
Zero-point correction 0.378048 Eh
Thermal correction to Energy 0.401025 Eh
Thermal correction to Enthalpy 0.401969 Eh
Thermal correction to Gibbs Free Energy 0.322097 Eh
Sum of electronic and zero-point Energies -902.035050 Eh
Sum of electronic and thermal Energies -902.012073 Eh
Sum of electronic and thermal Enthalpies -902.011129 Eh
Sum of electronic and thermal Free Energies -902.091001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9327 1.5168 0.0597 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9223 -124.2823 -131.6996 -4.1272 2.8881 -0.9784

JOB |

Energies

Energy Value Units
SCF Done: -902.413098359 Eh

Energy Value Units
HF -902.4130984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9327 1.5168 0.0597 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9223 -124.2823 -131.6996 -4.1272 2.8881 -0.9784

JOB |

Energies

Energy Value Units
SCF Done: -902.413098359 Eh

Energy Value Units
HF -902.4130984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9327 1.5168 0.0597 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9223 -124.2823 -131.6996 -4.1272 2.8881 -0.9784

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.476345274 Eh

Energy Value Units
HF -902.4763453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8813 1.5386 0.0551 1.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7333 -124.3708 -131.6175 -3.9344 2.6810 -0.9805

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