GENERAL INFO

Title: bixafen_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250335
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: -2152.98175255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4702 -1.3129 -0.1127 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1220 -184.4219 -166.8695 3.2376 -7.7351 2.7307

JOB |

Energies

Energy Value Units
SCF Done: -2152.98175255 Eh
Zero-point correction 0.272400 Eh
Thermal correction to Energy 0.296449 Eh
Thermal correction to Enthalpy 0.297393 Eh
Thermal correction to Gibbs Free Energy 0.213849 Eh
Sum of electronic and zero-point Energies -2152.709353 Eh
Sum of electronic and thermal Energies -2152.685304 Eh
Sum of electronic and thermal Enthalpies -2152.684360 Eh
Sum of electronic and thermal Free Energies -2152.767903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4702 -1.3129 -0.1127 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1220 -184.4219 -166.8695 3.2376 -7.7351 2.7307

JOB |

Energies

Energy Value Units
SCF Done: -2152.98175255 Eh

Energy Value Units
HF -2152.9817525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4702 -1.3129 -0.1127 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1220 -184.4219 -166.8695 3.2376 -7.7351 2.7307

JOB |

Energies

Energy Value Units
SCF Done: -2152.98175255 Eh

Energy Value Units
HF -2152.9817525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4702 -1.3129 -0.1127 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1220 -184.4219 -166.8695 3.2376 -7.7351 2.7307

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.07564954 Eh

Energy Value Units
HF -2153.0756495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2120 -1.2734 -0.1276 5.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0986 -183.4852 -166.2303 3.4713 -7.5071 2.5639

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