GENERAL INFO

Title: fluaziman_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237161
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H4Cl2F6N4O4
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: -2537.50730418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0534 1.0729 0.0848 1.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9753 -188.6039 -180.1505 -7.4559 1.7772 5.2880

JOB |

Energies

Energy Value Units
SCF Done: -2537.50730418 Eh
Zero-point correction 0.179621 Eh
Thermal correction to Energy 0.204481 Eh
Thermal correction to Enthalpy 0.205425 Eh
Thermal correction to Gibbs Free Energy 0.120173 Eh
Sum of electronic and zero-point Energies -2537.327683 Eh
Sum of electronic and thermal Energies -2537.302824 Eh
Sum of electronic and thermal Enthalpies -2537.301879 Eh
Sum of electronic and thermal Free Energies -2537.387131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0534 1.0729 0.0848 1.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9753 -188.6039 -180.1505 -7.4559 1.7772 5.2880

JOB |

Energies

Energy Value Units
SCF Done: -2537.50730418 Eh

Energy Value Units
HF -2537.5073042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0534 1.0729 0.0848 1.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9753 -188.6039 -180.1505 -7.4559 1.7773 5.2880

JOB |

Energies

Energy Value Units
SCF Done: -2537.50730418 Eh

Energy Value Units
HF -2537.5073042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0534 1.0729 0.0848 1.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9753 -188.6039 -180.1505 -7.4559 1.7773 5.2880

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2537.63056780 Eh

Energy Value Units
HF -2537.6305678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0435 1.0330 0.0502 1.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6105 -186.6962 -178.7075 -7.2654 1.5942 5.1923

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