GENERAL INFO

Title: bixafen_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250348
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: -2152.98055107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5614 -2.8320 -1.9971 4.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2764 -166.2666 -167.0450 7.1318 12.1495 -2.9370

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055107 Eh
Zero-point correction 0.272176 Eh
Thermal correction to Energy 0.296156 Eh
Thermal correction to Enthalpy 0.297100 Eh
Thermal correction to Gibbs Free Energy 0.215173 Eh
Sum of electronic and zero-point Energies -2152.708375 Eh
Sum of electronic and thermal Energies -2152.684395 Eh
Sum of electronic and thermal Enthalpies -2152.683451 Eh
Sum of electronic and thermal Free Energies -2152.765378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5614 -2.8320 -1.9971 4.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2764 -166.2666 -167.0450 7.1318 12.1495 -2.9370

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055107 Eh

Energy Value Units
HF -2152.9805511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5614 -2.8320 -1.9971 4.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2764 -166.2666 -167.0450 7.1318 12.1495 -2.9370

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055107 Eh

Energy Value Units
HF -2152.9805511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5614 -2.8320 -1.9971 4.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2764 -166.2666 -167.0450 7.1318 12.1495 -2.9370

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.07441235 Eh

Energy Value Units
HF -2153.0744124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3697 -2.8023 -1.8691 4.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6114 -165.6939 -166.5142 7.0770 11.9504 -2.7514

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