GENERAL INFO

Title: fthalide_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400238
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H2Cl4O2
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: -2297.53112428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1663 -1.9282 -0.0005 3.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5286 -99.9782 -104.9190 -0.6518 -0.0022 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2297.53112428 Eh
Zero-point correction 0.082681 Eh
Thermal correction to Energy 0.094869 Eh
Thermal correction to Enthalpy 0.095813 Eh
Thermal correction to Gibbs Free Energy 0.042709 Eh
Sum of electronic and zero-point Energies -2297.448443 Eh
Sum of electronic and thermal Energies -2297.436256 Eh
Sum of electronic and thermal Enthalpies -2297.435311 Eh
Sum of electronic and thermal Free Energies -2297.488415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1663 -1.9282 -0.0005 3.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5286 -99.9782 -104.9190 -0.6518 -0.0022 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2297.53112428 Eh

Energy Value Units
HF -2297.5311243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1663 -1.9282 -0.0005 3.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5286 -99.9782 -104.9190 -0.6518 -0.0022 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2297.53112428 Eh

Energy Value Units
HF -2297.5311243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1663 -1.9282 -0.0005 3.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5286 -99.9782 -104.9190 -0.6518 -0.0022 -0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2297.58771692 Eh

Energy Value Units
HF -2297.5877169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0473 -1.9372 -0.0005 3.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3170 -99.6859 -104.3305 -0.9585 -0.0021 -0.0000

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