GENERAL INFO

Title: Methoxyfenozide_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344602
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
5.2901 1.7585 3.6226 6.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7465 -151.7307 -162.5367 4.8979 -2.9728 -1.5679

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 0.400262 Eh
Sum of electronic and zero-point Energies -1190.312063 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 -1190.372730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2901 1.7585 3.6226 6.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7465 -151.7307 -162.5367 4.8979 -2.9728 -1.5679

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
5.2901 1.7585 3.6226 6.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7465 -151.7307 -162.5367 4.8979 -2.9728 -1.5679

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
5.2901 1.7585 3.6226 6.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7465 -151.7307 -162.5367 4.8979 -2.9728 -1.5679

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1190.85387976 Eh

Energy Value Units
HF -1190.8538798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2057 1.6695 3.5358 6.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7791 -151.8143 -162.2522 4.3050 -3.0270 -1.6896

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