GENERAL INFO

Title: Fenpyroximate_Z_CONF60_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346439
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H27N3O4
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: -1396.34918452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 -1.5474 1.2172 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2172 -175.7930 -177.6276 -7.5857 9.1416 -1.2023

JOB |

Energies

Energy Value Units
SCF Done: -1396.34918452 Eh
Zero-point correction 0.471406 Eh
Thermal correction to Energy 0.501648 Eh
Thermal correction to Enthalpy 0.502592 Eh
Thermal correction to Gibbs Free Energy 0.406793 Eh
Sum of electronic and zero-point Energies -1395.877778 Eh
Sum of electronic and thermal Energies -1395.847536 Eh
Sum of electronic and thermal Enthalpies -1395.846592 Eh
Sum of electronic and thermal Free Energies -1395.942391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 -1.5474 1.2172 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2172 -175.7930 -177.6276 -7.5857 9.1416 -1.2023

JOB |

Energies

Energy Value Units
SCF Done: -1396.34918452 Eh

Energy Value Units
HF -1396.3491845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 -1.5474 1.2172 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2172 -175.7930 -177.6276 -7.5857 9.1416 -1.2023

JOB |

Energies

Energy Value Units
SCF Done: -1396.34918452 Eh

Energy Value Units
HF -1396.3491845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 -1.5474 1.2172 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2172 -175.7930 -177.6276 -7.5857 9.1416 -1.2023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1396.44710372 Eh

Energy Value Units
HF -1396.4471037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 -1.4868 1.2099 1.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0617 -175.5965 -177.3547 -7.3696 9.2380 -0.9808

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