GENERAL INFO

Title: bixafen_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250345
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2F3N3O
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: -2152.98055108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5625 -2.8329 -1.9969 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2712 -166.2700 -167.0388 7.1396 12.1494 -2.9349

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055108 Eh
Zero-point correction 0.272177 Eh
Thermal correction to Energy 0.296156 Eh
Thermal correction to Enthalpy 0.297101 Eh
Thermal correction to Gibbs Free Energy 0.215176 Eh
Sum of electronic and zero-point Energies -2152.708374 Eh
Sum of electronic and thermal Energies -2152.684395 Eh
Sum of electronic and thermal Enthalpies -2152.683450 Eh
Sum of electronic and thermal Free Energies -2152.765375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5625 -2.8329 -1.9969 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2712 -166.2700 -167.0388 7.1396 12.1494 -2.9349

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055108 Eh

Energy Value Units
HF -2152.9805511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5625 -2.8329 -1.9969 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2712 -166.2700 -167.0388 7.1396 12.1494 -2.9349

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055108 Eh

Energy Value Units
HF -2152.9805511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5625 -2.8329 -1.9969 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2712 -166.2700 -167.0388 7.1396 12.1494 -2.9349

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.07441275 Eh

Energy Value Units
HF -2153.0744127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3709 -2.8032 -1.8689 4.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6060 -165.6977 -166.5084 7.0839 11.9503 -2.7498

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