GENERAL INFO

Title: Methoxyfenozide_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344601
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H28N2O3
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: -1190.77299175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2899 1.7586 -3.6216 6.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7450 -151.7319 -162.5387 4.9016 2.9778 1.5659

JOB |

Energies

Energy Value Units
SCF Done: -1190.77299175 Eh
Zero-point correction 0.460929 Eh
Thermal correction to Energy 0.489314 Eh
Thermal correction to Enthalpy 0.490258 Eh
Thermal correction to Gibbs Free Energy 0.400265 Eh
Sum of electronic and zero-point Energies -1190.312062 Eh
Sum of electronic and thermal Energies -1190.283678 Eh
Sum of electronic and thermal Enthalpies -1190.282734 Eh
Sum of electronic and thermal Free Energies -1190.372726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2899 1.7586 -3.6216 6.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7450 -151.7319 -162.5387 4.9017 2.9778 1.5659

JOB |

Energies

Energy Value Units
SCF Done: -1190.77299175 Eh

Energy Value Units
HF -1190.7729917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2899 1.7586 -3.6216 6.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7450 -151.7319 -162.5387 4.9016 2.9778 1.5659

JOB |

Energies

Energy Value Units
SCF Done: -1190.77299175 Eh

Energy Value Units
HF -1190.7729917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2899 1.7586 -3.6216 6.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7450 -151.7319 -162.5387 4.9016 2.9778 1.5659

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1190.85387982 Eh

Energy Value Units
HF -1190.8538798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2055 1.6696 -3.5350 6.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7777 -151.8154 -162.2541 4.3086 3.0315 1.6877

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