GENERAL INFO

Title: benefin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378904
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16F3N3O4
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: -1269.90880572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6992 0.1394 -0.0120 2.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6187 -155.5667 -136.8436 0.8096 0.1138 -6.0204

JOB |

Energies

Energy Value Units
SCF Done: -1269.90880572 Eh
Zero-point correction 0.296045 Eh
Thermal correction to Energy 0.318517 Eh
Thermal correction to Enthalpy 0.319462 Eh
Thermal correction to Gibbs Free Energy 0.242087 Eh
Sum of electronic and zero-point Energies -1269.612761 Eh
Sum of electronic and thermal Energies -1269.590288 Eh
Sum of electronic and thermal Enthalpies -1269.589344 Eh
Sum of electronic and thermal Free Energies -1269.666719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6992 0.1394 -0.0120 2.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6186 -155.5667 -136.8436 0.8096 0.1138 -6.0204

JOB |

Energies

Energy Value Units
SCF Done: -1269.90880572 Eh

Energy Value Units
HF -1269.9088057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6992 0.1394 -0.0120 2.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6186 -155.5667 -136.8436 0.8096 0.1138 -6.0204

JOB |

Energies

Energy Value Units
SCF Done: -1269.90880572 Eh

Energy Value Units
HF -1269.9088057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6992 0.1394 -0.0120 2.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6186 -155.5667 -136.8436 0.8096 0.1138 -6.0204

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99371788 Eh

Energy Value Units
HF -1269.9937179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5872 0.1362 -0.0165 2.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7356 -154.3027 -136.0627 0.8053 0.1435 -5.8703

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