GENERAL INFO

Title: Fenpyroximate_E_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346453
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19N3O4
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: -1239.04096137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 1.9613 2.1390 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8756 -154.0656 -156.5278 9.6978 7.8644 -0.6751

JOB |

Energies

Energy Value Units
SCF Done: -1239.04096137 Eh
Zero-point correction 0.360464 Eh
Thermal correction to Energy 0.384967 Eh
Thermal correction to Enthalpy 0.385911 Eh
Thermal correction to Gibbs Free Energy 0.303401 Eh
Sum of electronic and zero-point Energies -1238.680497 Eh
Sum of electronic and thermal Energies -1238.655994 Eh
Sum of electronic and thermal Enthalpies -1238.655050 Eh
Sum of electronic and thermal Free Energies -1238.737560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 1.9613 2.1390 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8756 -154.0656 -156.5278 9.6978 7.8644 -0.6751

JOB |

Energies

Energy Value Units
SCF Done: -1239.04096137 Eh

Energy Value Units
HF -1239.0409614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 1.9613 2.1390 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8756 -154.0656 -156.5279 9.6978 7.8644 -0.6751

JOB |

Energies

Energy Value Units
SCF Done: -1239.04096137 Eh

Energy Value Units
HF -1239.0409614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 1.9613 2.1390 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8756 -154.0656 -156.5279 9.6978 7.8644 -0.6751

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1239.12844915 Eh

Energy Value Units
HF -1239.1284492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1292 1.9376 2.1170 2.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7818 -153.9320 -156.3359 9.3968 8.1540 -0.6513

Report data Creative Commons License
This HTML file Creative Commons License