GENERAL INFO

Title: Benzpyrimoxan_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352380
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F3N2O3
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: -1253.82177572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3932 -1.8054 4.0158 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5883 -131.0895 -140.1271 21.7218 -0.7209 5.3936

JOB |

Energies

Energy Value Units
SCF Done: -1253.82177572 Eh
Zero-point correction 0.297450 Eh
Thermal correction to Energy 0.317402 Eh
Thermal correction to Enthalpy 0.318346 Eh
Thermal correction to Gibbs Free Energy 0.244805 Eh
Sum of electronic and zero-point Energies -1253.524325 Eh
Sum of electronic and thermal Energies -1253.504373 Eh
Sum of electronic and thermal Enthalpies -1253.503429 Eh
Sum of electronic and thermal Free Energies -1253.576971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3932 -1.8054 4.0158 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5884 -131.0896 -140.1271 21.7218 -0.7209 5.3936

JOB |

Energies

Energy Value Units
SCF Done: -1253.82177572 Eh

Energy Value Units
HF -1253.8217757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3932 -1.8054 4.0158 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5884 -131.0895 -140.1271 21.7218 -0.7209 5.3936

JOB |

Energies

Energy Value Units
SCF Done: -1253.82177573 Eh

Energy Value Units
HF -1253.8217757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3932 -1.8054 4.0158 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5884 -131.0895 -140.1271 21.7218 -0.7209 5.3936

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.90792977 Eh

Energy Value Units
HF -1253.9079298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2467 -1.7746 3.8791 5.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5853 -131.0262 -139.4861 20.8174 -0.7016 5.2410

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