GENERAL INFO

Title: bixafen_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250343
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: -2152.98055097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5645 -2.8362 -1.9980 4.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2685 -166.2766 -167.0258 -7.1536 -12.1559 -2.9373

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055097 Eh
Zero-point correction 0.272176 Eh
Thermal correction to Energy 0.296155 Eh
Thermal correction to Enthalpy 0.297100 Eh
Thermal correction to Gibbs Free Energy 0.215176 Eh
Sum of electronic and zero-point Energies -2152.708375 Eh
Sum of electronic and thermal Energies -2152.684396 Eh
Sum of electronic and thermal Enthalpies -2152.683451 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
3.5645 -2.8362 -1.9980 4.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2685 -166.2766 -167.0258 -7.1536 -12.1559 -2.9373

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055097 Eh

Energy Value Units
HF -2152.980551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5645 -2.8362 -1.9980 4.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2685 -166.2766 -167.0258 -7.1536 -12.1559 -2.9373

JOB |

Energies

Energy Value Units
SCF Done: -2152.98055097 Eh

Energy Value Units
HF -2152.980551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5645 -2.8362 -1.9980 4.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2685 -166.2766 -167.0258 -7.1536 -12.1559 -2.9373

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.07441165 Eh

Energy Value Units
HF -2153.0744116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3729 -2.8063 -1.8699 4.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6030 -165.7046 -166.4962 -7.0971 -11.9565 -2.7527

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