GENERAL INFO

Title: bixafen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424384
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: -2152.98237058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6986 0.3860 0.2404 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0131 -182.3806 -168.7525 8.2871 11.3708 3.5290

JOB |

Energies

Energy Value Units
SCF Done: -2152.98237058 Eh
Zero-point correction 0.272450 Eh
Thermal correction to Energy 0.296470 Eh
Thermal correction to Enthalpy 0.297415 Eh
Thermal correction to Gibbs Free Energy 0.214605 Eh
Sum of electronic and zero-point Energies -2152.709921 Eh
Sum of electronic and thermal Energies -2152.685900 Eh
Sum of electronic and thermal Enthalpies -2152.684956 Eh
Sum of electronic and thermal Free Energies -2152.767765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6986 0.3860 0.2404 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0131 -182.3806 -168.7525 8.2871 11.3708 3.5290

JOB |

Energies

Energy Value Units
SCF Done: -2152.98237058 Eh

Energy Value Units
HF -2152.9823706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6986 0.3860 0.2404 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0131 -182.3806 -168.7525 8.2871 11.3708 3.5290

JOB |

Energies

Energy Value Units
SCF Done: -2152.98237058 Eh

Energy Value Units
HF -2152.9823706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6986 0.3860 0.2404 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0131 -182.3806 -168.7525 8.2871 11.3708 3.5290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.07623662 Eh

Energy Value Units
HF -2153.0762366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4689 0.3888 0.2468 4.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8534 -181.5795 -168.0486 7.8437 10.8993 3.1776

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