GENERAL INFO

Title: 245-T_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378190
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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: -1914.37171155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4039 0.3429 0.2247 1.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6395 -108.3228 -96.2413 0.6516 0.7574 -1.7347

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Energies

Energy Value Units
SCF Done: -1914.37171155 Eh
Zero-point correction 0.118880 Eh
Thermal correction to Energy 0.132098 Eh
Thermal correction to Enthalpy 0.133042 Eh
Thermal correction to Gibbs Free Energy 0.076258 Eh
Sum of electronic and zero-point Energies -1914.252832 Eh
Sum of electronic and thermal Energies -1914.239614 Eh
Sum of electronic and thermal Enthalpies -1914.238670 Eh
Sum of electronic and thermal Free Energies -1914.295454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4039 0.3429 0.2247 1.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6395 -108.3228 -96.2413 0.6516 0.7574 -1.7347

JOB |

Energies

Energy Value Units
SCF Done: -1914.37171155 Eh

Energy Value Units
HF -1914.3717115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4039 0.3429 0.2247 1.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6395 -108.3228 -96.2413 0.6516 0.7574 -1.7347

JOB |

Energies

Energy Value Units
SCF Done: -1914.37171155 Eh

Energy Value Units
HF -1914.3717115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4039 0.3429 0.2247 1.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6395 -108.3228 -96.2413 0.6516 0.7574 -1.7347

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1914.42663811 Eh

Energy Value Units
HF -1914.4266381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3684 0.4471 0.2270 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5458 -107.9797 -95.7745 1.1237 0.8136 -1.7268

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