GENERAL INFO

Title: trifluralin_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378742
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: -1269.90807908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 0.1835 0.2005 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1697 -152.4119 -138.7174 -0.9194 -0.4259 9.4878

JOB |

Energies

Energy Value Units
SCF Done: -1269.90807908 Eh
Zero-point correction 0.295684 Eh
Thermal correction to Energy 0.318446 Eh
Thermal correction to Enthalpy 0.319390 Eh
Thermal correction to Gibbs Free Energy 0.240846 Eh
Sum of electronic and zero-point Energies -1269.612395 Eh
Sum of electronic and thermal Energies -1269.589633 Eh
Sum of electronic and thermal Enthalpies -1269.588689 Eh
Sum of electronic and thermal Free Energies -1269.667233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 0.1835 0.2005 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1697 -152.4119 -138.7174 -0.9194 -0.4259 9.4878

JOB |

Energies

Energy Value Units
SCF Done: -1269.90807908 Eh

Energy Value Units
HF -1269.9080791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 0.1835 0.2005 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1697 -152.4119 -138.7174 -0.9194 -0.4259 9.4878

JOB |

Energies

Energy Value Units
SCF Done: -1269.90807908 Eh

Energy Value Units
HF -1269.9080791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 0.1835 0.2005 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1697 -152.4119 -138.7174 -0.9194 -0.4260 9.4878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99311026 Eh

Energy Value Units
HF -1269.9931103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6735 0.1867 0.1871 2.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2677 -151.2304 -137.8949 -0.8986 -0.4410 9.2726

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