GENERAL INFO

Title: tecloftalam_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402471
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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: -3578.53627213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6981 0.0839 2.5416 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6284 -175.5178 -178.2404 3.4393 -1.6316 -1.4015

JOB |

Energies

Energy Value Units
SCF Done: -3578.53627213 Eh
Zero-point correction 0.164111 Eh
Thermal correction to Energy 0.186526 Eh
Thermal correction to Enthalpy 0.187470 Eh
Thermal correction to Gibbs Free Energy 0.109869 Eh
Sum of electronic and zero-point Energies -3578.372161 Eh
Sum of electronic and thermal Energies -3578.349746 Eh
Sum of electronic and thermal Enthalpies -3578.348802 Eh
Sum of electronic and thermal Free Energies -3578.426403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6981 0.0839 2.5416 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6284 -175.5178 -178.2404 3.4393 -1.6316 -1.4015

JOB |

Energies

Energy Value Units
SCF Done: -3578.53627213 Eh

Energy Value Units
HF -3578.5362721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6981 0.0839 2.5416 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6284 -175.5178 -178.2404 3.4393 -1.6316 -1.4015

JOB |

Energies

Energy Value Units
SCF Done: -3578.53627213 Eh

Energy Value Units
HF -3578.5362721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6981 0.0839 2.5416 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6284 -175.5178 -178.2404 3.4393 -1.6316 -1.4015

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3578.62767209 Eh

Energy Value Units
HF -3578.6276721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7125 0.1350 2.4162 2.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4431 -175.0475 -177.5317 3.2729 -1.2980 -1.5013

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