GENERAL INFO

Title: bixafen_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424386
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: -2152.98214177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3710 -0.9227 -1.8934 5.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4544 -184.8307 -166.7372 0.3536 0.3958 0.9837

JOB |

Energies

Energy Value Units
SCF Done: -2152.98214177 Eh
Zero-point correction 0.272386 Eh
Thermal correction to Energy 0.296420 Eh
Thermal correction to Enthalpy 0.297365 Eh
Thermal correction to Gibbs Free Energy 0.214577 Eh
Sum of electronic and zero-point Energies -2152.709756 Eh
Sum of electronic and thermal Energies -2152.685721 Eh
Sum of electronic and thermal Enthalpies -2152.684777 Eh
Sum of electronic and thermal Free Energies -2152.767564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3710 -0.9227 -1.8934 5.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4544 -184.8307 -166.7372 0.3536 0.3958 0.9837

JOB |

Energies

Energy Value Units
SCF Done: -2152.98214177 Eh

Energy Value Units
HF -2152.9821418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3710 -0.9227 -1.8934 5.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4544 -184.8307 -166.7372 0.3536 0.3958 0.9837

JOB |

Energies

Energy Value Units
SCF Done: -2152.98214177 Eh

Energy Value Units
HF -2152.9821418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3710 -0.9227 -1.8934 5.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4544 -184.8307 -166.7372 0.3536 0.3958 0.9837

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.07606301 Eh

Energy Value Units
HF -2153.076063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1162 -0.8983 -1.8320 5.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4503 -183.9456 -166.0877 0.6719 0.4197 0.9108

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