GENERAL INFO

Title: Triflumuron_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344226
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: -1672.97866239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2027 -2.0547 -0.4306 7.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9999 -142.0956 -148.7893 -4.2732 -0.0509 2.3317

JOB |

Energies

Energy Value Units
SCF Done: -1672.97866239 Eh
Zero-point correction 0.234360 Eh
Thermal correction to Energy 0.254915 Eh
Thermal correction to Enthalpy 0.255859 Eh
Thermal correction to Gibbs Free Energy 0.179800 Eh
Sum of electronic and zero-point Energies -1672.744302 Eh
Sum of electronic and thermal Energies -1672.723747 Eh
Sum of electronic and thermal Enthalpies -1672.722803 Eh
Sum of electronic and thermal Free Energies -1672.798862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2027 -2.0547 -0.4306 7.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9999 -142.0956 -148.7893 -4.2732 -0.0509 2.3316

JOB |

Energies

Energy Value Units
SCF Done: -1672.97866239 Eh

Energy Value Units
HF -1672.9786624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2027 -2.0547 -0.4306 7.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9999 -142.0956 -148.7893 -4.2732 -0.0509 2.3317

JOB |

Energies

Energy Value Units
SCF Done: -1672.97866239 Eh

Energy Value Units
HF -1672.9786624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2027 -2.0547 -0.4306 7.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9999 -142.0956 -148.7893 -4.2732 -0.0509 2.3317

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.06969943 Eh

Energy Value Units
HF -1673.0696994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0166 -2.0115 -0.3767 7.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8686 -141.6576 -147.7910 -4.0679 0.1632 2.4393

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