GENERAL INFO

Title: 24-D_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378216
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: -1454.75313310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2472 -0.6761 0.0749 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3327 -92.3299 -84.9921 -2.5975 -1.6412 -1.6402

JOB |

Energies

Energy Value Units
SCF Done: -1454.75313310 Eh
Zero-point correction 0.128604 Eh
Thermal correction to Energy 0.140535 Eh
Thermal correction to Enthalpy 0.141479 Eh
Thermal correction to Gibbs Free Energy 0.088011 Eh
Sum of electronic and zero-point Energies -1454.624529 Eh
Sum of electronic and thermal Energies -1454.612598 Eh
Sum of electronic and thermal Enthalpies -1454.611654 Eh
Sum of electronic and thermal Free Energies -1454.665122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2472 -0.6761 0.0749 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3327 -92.3299 -84.9921 -2.5975 -1.6412 -1.6402

JOB |

Energies

Energy Value Units
SCF Done: -1454.75313310 Eh

Energy Value Units
HF -1454.7531331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2472 -0.6761 0.0749 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3327 -92.3299 -84.9921 -2.5976 -1.6412 -1.6402

JOB |

Energies

Energy Value Units
SCF Done: -1454.75313310 Eh

Energy Value Units
HF -1454.7531331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2472 -0.6761 0.0749 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3327 -92.3299 -84.9921 -2.5976 -1.6412 -1.6402

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.80229052 Eh

Energy Value Units
HF -1454.8022905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2111 -0.5401 0.0860 1.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4382 -92.0544 -84.6083 -2.8503 -1.6768 -1.6164

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