GENERAL INFO

Title: 24-D_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245021
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: -1454.75092350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7255 -0.9402 0.0018 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7087 -87.1549 -89.6788 6.6897 0.0111 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1454.75092350 Eh
Zero-point correction 0.128332 Eh
Thermal correction to Energy 0.140499 Eh
Thermal correction to Enthalpy 0.141443 Eh
Thermal correction to Gibbs Free Energy 0.086746 Eh
Sum of electronic and zero-point Energies -1454.622592 Eh
Sum of electronic and thermal Energies -1454.610424 Eh
Sum of electronic and thermal Enthalpies -1454.609480 Eh
Sum of electronic and thermal Free Energies -1454.664178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7256 -0.9402 0.0018 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7087 -87.1549 -89.6788 6.6897 0.0111 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1454.75092350 Eh

Energy Value Units
HF -1454.7509235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7255 -0.9402 0.0018 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7087 -87.1549 -89.6788 6.6897 0.0111 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1454.75092350 Eh

Energy Value Units
HF -1454.7509235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7255 -0.9402 0.0018 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7087 -87.1549 -89.6788 6.6897 0.0111 -0.0087

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.80038408 Eh

Energy Value Units
HF -1454.8003841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7047 -0.8068 0.0019 1.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9118 -87.0253 -89.2503 6.8862 0.0112 -0.0083

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