GENERAL INFO

Title: Triflumuron_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344228
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O3
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: -1672.97866235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2013 -2.0546 0.4299 7.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9892 -142.1131 -148.7708 -4.2738 0.0620 -2.3204

JOB |

Energies

Energy Value Units
SCF Done: -1672.97866235 Eh
Zero-point correction 0.234361 Eh
Thermal correction to Energy 0.254917 Eh
Thermal correction to Enthalpy 0.255861 Eh
Thermal correction to Gibbs Free Energy 0.179778 Eh
Sum of electronic and zero-point Energies -1672.744301 Eh
Sum of electronic and thermal Energies -1672.723745 Eh
Sum of electronic and thermal Enthalpies -1672.722801 Eh
Sum of electronic and thermal Free Energies -1672.798884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2013 -2.0546 0.4299 7.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9892 -142.1131 -148.7708 -4.2738 0.0620 -2.3204

JOB |

Energies

Energy Value Units
SCF Done: -1672.97866235 Eh

Energy Value Units
HF -1672.9786624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2013 -2.0546 0.4299 7.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9892 -142.1131 -148.7708 -4.2738 0.0620 -2.3204

JOB |

Energies

Energy Value Units
SCF Done: -1672.97866235 Eh

Energy Value Units
HF -1672.9786624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2013 -2.0546 0.4299 7.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9892 -142.1131 -148.7708 -4.2738 0.0620 -2.3204

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.06970174 Eh

Energy Value Units
HF -1673.0697017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0152 -2.0114 0.3760 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8582 -141.6742 -147.7736 -4.0684 -0.1525 -2.4286

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