GENERAL INFO

Title: Triflumuron_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344227
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: -1672.97867310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0703 1.9881 0.1239 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2063 -142.3088 -147.7647 7.3737 6.9848 1.9387

JOB |

Energies

Energy Value Units
SCF Done: -1672.97867310 Eh
Zero-point correction 0.234340 Eh
Thermal correction to Energy 0.254910 Eh
Thermal correction to Enthalpy 0.255854 Eh
Thermal correction to Gibbs Free Energy 0.179465 Eh
Sum of electronic and zero-point Energies -1672.744333 Eh
Sum of electronic and thermal Energies -1672.723763 Eh
Sum of electronic and thermal Enthalpies -1672.722819 Eh
Sum of electronic and thermal Free Energies -1672.799208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0703 1.9881 0.1239 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2063 -142.3088 -147.7647 7.3737 6.9848 1.9387

JOB |

Energies

Energy Value Units
SCF Done: -1672.97867310 Eh

Energy Value Units
HF -1672.9786731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0703 1.9881 0.1239 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2063 -142.3088 -147.7647 7.3737 6.9848 1.9387

JOB |

Energies

Energy Value Units
SCF Done: -1672.97867310 Eh

Energy Value Units
HF -1672.9786731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0703 1.9881 0.1239 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2063 -142.3088 -147.7647 7.3737 6.9848 1.9387

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.06970891 Eh

Energy Value Units
HF -1673.0697089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8934 1.9442 0.0760 7.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9780 -141.8649 -146.7971 7.1705 6.7510 2.0604

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