GENERAL INFO

Title: bixafen_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250354
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: -2152.98237047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6962 0.3805 0.2402 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0354 -182.3492 -168.7614 -8.3407 -11.3770 3.5344

JOB |

Energies

Energy Value Units
SCF Done: -2152.98237047 Eh
Zero-point correction 0.272449 Eh
Thermal correction to Energy 0.296470 Eh
Thermal correction to Enthalpy 0.297414 Eh
Thermal correction to Gibbs Free Energy 0.214602 Eh
Sum of electronic and zero-point Energies -2152.709922 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 -2152.767768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6962 0.3805 0.2402 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0354 -182.3492 -168.7614 -8.3407 -11.3770 3.5344

JOB |

Energies

Energy Value Units
SCF Done: -2152.98237047 Eh

Energy Value Units
HF -2152.9823705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6962 0.3805 0.2402 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0354 -182.3492 -168.7614 -8.3407 -11.3770 3.5344

JOB |

Energies

Energy Value Units
SCF Done: -2152.98237047 Eh

Energy Value Units
HF -2152.9823705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6962 0.3805 0.2402 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0354 -182.3492 -168.7614 -8.3407 -11.3770 3.5344

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.07623725 Eh

Energy Value Units
HF -2153.0762373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4667 0.3835 0.2466 4.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8745 -181.5496 -168.0570 -7.8965 -10.9052 3.1826

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