GENERAL INFO

Title: Triflumezopyrim_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353021
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H13F3N4O2
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: -1439.38983590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7502 4.6505 2.7125 10.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1259 -157.5790 -165.6971 25.2727 -0.8771 -6.9984

JOB |

Energies

Energy Value Units
SCF Done: -1439.38983590 Eh
Zero-point correction 0.302921 Eh
Thermal correction to Energy 0.325663 Eh
Thermal correction to Enthalpy 0.326607 Eh
Thermal correction to Gibbs Free Energy 0.247015 Eh
Sum of electronic and zero-point Energies -1439.086915 Eh
Sum of electronic and thermal Energies -1439.064173 Eh
Sum of electronic and thermal Enthalpies -1439.063228 Eh
Sum of electronic and thermal Free Energies -1439.142821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7502 4.6505 2.7124 10.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1259 -157.5790 -165.6971 25.2726 -0.8771 -6.9984

JOB |

Energies

Energy Value Units
SCF Done: -1439.38983590 Eh

Energy Value Units
HF -1439.3898359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7502 4.6505 2.7125 10.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1259 -157.5790 -165.6971 25.2727 -0.8771 -6.9984

JOB |

Energies

Energy Value Units
SCF Done: -1439.38983590 Eh

Energy Value Units
HF -1439.3898359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7502 4.6505 2.7125 10.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1259 -157.5790 -165.6971 25.2727 -0.8771 -6.9984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1439.49040466 Eh

Energy Value Units
HF -1439.4904047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5352 4.5542 2.5970 10.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8921 -157.1298 -165.0145 24.5486 -0.6816 -6.5616

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