GENERAL INFO

Title: benefin_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279153
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: -1269.90869892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0629 0.1929 0.4710 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8555 -156.6938 -135.6579 0.8206 -0.4307 4.8697

JOB |

Energies

Energy Value Units
SCF Done: -1269.90869892 Eh
Zero-point correction 0.295969 Eh
Thermal correction to Energy 0.318558 Eh
Thermal correction to Enthalpy 0.319502 Eh
Thermal correction to Gibbs Free Energy 0.241573 Eh
Sum of electronic and zero-point Energies -1269.612730 Eh
Sum of electronic and thermal Energies -1269.590141 Eh
Sum of electronic and thermal Enthalpies -1269.589197 Eh
Sum of electronic and thermal Free Energies -1269.667126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0629 0.1929 0.4710 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8555 -156.6938 -135.6579 0.8206 -0.4307 4.8697

JOB |

Energies

Energy Value Units
SCF Done: -1269.90869892 Eh

Energy Value Units
HF -1269.9086989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0629 0.1929 0.4710 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8555 -156.6938 -135.6579 0.8206 -0.4307 4.8697

JOB |

Energies

Energy Value Units
SCF Done: -1269.90869892 Eh

Energy Value Units
HF -1269.9086989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0629 0.1929 0.4710 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8555 -156.6938 -135.6579 0.8206 -0.4307 4.8697

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99372056 Eh

Energy Value Units
HF -1269.9937206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9515 0.1802 0.4505 2.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8912 -155.4369 -134.8974 0.7859 -0.4116 4.7747

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