GENERAL INFO

Title: 24-D_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245022
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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: -1454.75328050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0900 -1.9706 -1.7684 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1311 -86.2988 -92.6121 -6.6063 -2.3545 0.2985

JOB |

Energies

Energy Value Units
SCF Done: -1454.75328050 Eh
Zero-point correction 0.128391 Eh
Thermal correction to Energy 0.140365 Eh
Thermal correction to Enthalpy 0.141309 Eh
Thermal correction to Gibbs Free Energy 0.087670 Eh
Sum of electronic and zero-point Energies -1454.624889 Eh
Sum of electronic and thermal Energies -1454.612916 Eh
Sum of electronic and thermal Enthalpies -1454.611972 Eh
Sum of electronic and thermal Free Energies -1454.665610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0900 -1.9706 -1.7684 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1311 -86.2988 -92.6121 -6.6063 -2.3545 0.2985

JOB |

Energies

Energy Value Units
SCF Done: -1454.75328050 Eh

Energy Value Units
HF -1454.7532805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0900 -1.9706 -1.7684 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1311 -86.2988 -92.6121 -6.6063 -2.3545 0.2985

JOB |

Energies

Energy Value Units
SCF Done: -1454.75328050 Eh

Energy Value Units
HF -1454.7532805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0900 -1.9706 -1.7684 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1311 -86.2988 -92.6121 -6.6063 -2.3545 0.2985

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.80247419 Eh

Energy Value Units
HF -1454.8024742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1033 -1.8546 -1.7983 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0328 -86.1338 -92.1372 -6.3665 -2.5968 0.3374

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