GENERAL INFO

Title: trifluralin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378746
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: -1269.90908919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8210 0.1478 -0.0851 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5320 -153.4722 -137.6989 2.5905 -0.3309 7.6702

JOB |

Energies

Energy Value Units
SCF Done: -1269.90908919 Eh
Zero-point correction 0.296117 Eh
Thermal correction to Energy 0.318620 Eh
Thermal correction to Enthalpy 0.319564 Eh
Thermal correction to Gibbs Free Energy 0.242060 Eh
Sum of electronic and zero-point Energies -1269.612973 Eh
Sum of electronic and thermal Energies -1269.590469 Eh
Sum of electronic and thermal Enthalpies -1269.589525 Eh
Sum of electronic and thermal Free Energies -1269.667029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8210 0.1478 -0.0851 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5320 -153.4722 -137.6989 2.5905 -0.3309 7.6702

JOB |

Energies

Energy Value Units
SCF Done: -1269.90908919 Eh

Energy Value Units
HF -1269.9090892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8210 0.1478 -0.0851 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5320 -153.4722 -137.6989 2.5905 -0.3309 7.6702

JOB |

Energies

Energy Value Units
SCF Done: -1269.90908919 Eh

Energy Value Units
HF -1269.9090892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8210 0.1478 -0.0851 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5320 -153.4722 -137.6989 2.5905 -0.3309 7.6702

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99391574 Eh

Energy Value Units
HF -1269.9939157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7077 0.1317 -0.0758 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6347 -152.2640 -136.8793 2.5404 -0.2823 7.5254

Report data Creative Commons License
This HTML file Creative Commons License