GENERAL INFO

Title: DDT_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452572
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H9Cl5
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: -2840.19158693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -0.1675 -0.9920 1.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1581 -156.8712 -134.5168 -0.7126 3.0525 -1.6660

JOB |

Energies

Energy Value Units
SCF Done: -2840.19158693 Eh
Zero-point correction 0.189699 Eh
Thermal correction to Energy 0.207206 Eh
Thermal correction to Enthalpy 0.208150 Eh
Thermal correction to Gibbs Free Energy 0.141275 Eh
Sum of electronic and zero-point Energies -2840.001888 Eh
Sum of electronic and thermal Energies -2839.984381 Eh
Sum of electronic and thermal Enthalpies -2839.983437 Eh
Sum of electronic and thermal Free Energies -2840.050311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -0.1675 -0.9920 1.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1581 -156.8712 -134.5168 -0.7126 3.0525 -1.6660

JOB |

Energies

Energy Value Units
SCF Done: -2840.19158693 Eh

Energy Value Units
HF -2840.1915869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -0.1675 -0.9920 1.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1581 -156.8712 -134.5168 -0.7125 3.0525 -1.6660

JOB |

Energies

Energy Value Units
SCF Done: -2840.19158693 Eh

Energy Value Units
HF -2840.1915869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -0.1675 -0.9920 1.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1581 -156.8712 -134.5168 -0.7125 3.0525 -1.6660

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2840.25326095 Eh

Energy Value Units
HF -2840.253261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 -0.0301 -0.9337 0.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6575 -155.6921 -134.4616 -0.7410 2.8742 -1.4549

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