GENERAL INFO

Title: bixafen_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250341
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: -2152.98055104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5631 -2.8339 -1.9971 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2683 -166.2757 -167.0336 7.1438 12.1489 -2.9313

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055104 Eh
Zero-point correction 0.272177 Eh
Thermal correction to Energy 0.296157 Eh
Thermal correction to Enthalpy 0.297101 Eh
Thermal correction to Gibbs Free Energy 0.215174 Eh
Sum of electronic and zero-point Energies -2152.708374 Eh
Sum of electronic and thermal Energies -2152.684394 Eh
Sum of electronic and thermal Enthalpies -2152.683450 Eh
Sum of electronic and thermal Free Energies -2152.765377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5631 -2.8339 -1.9971 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2683 -166.2757 -167.0336 7.1438 12.1489 -2.9313

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055104 Eh

Energy Value Units
HF -2152.980551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5631 -2.8339 -1.9971 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2683 -166.2757 -167.0336 7.1438 12.1489 -2.9313

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055104 Eh

Energy Value Units
HF -2152.980551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5631 -2.8339 -1.9971 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2683 -166.2757 -167.0336 7.1438 12.1489 -2.9313

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.07441264 Eh

Energy Value Units
HF -2153.0744126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3714 -2.8041 -1.8691 4.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6031 -165.7032 -166.5035 7.0879 11.9499 -2.7465

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