GENERAL INFO

Title: tecnazene_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398412
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6HCl4NO2
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: -2275.34475317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.5334 -0.0000 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0711 -106.3220 -104.3271 -0.0001 -0.0021 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2275.34475317 Eh
Zero-point correction 0.063329 Eh
Thermal correction to Energy 0.075424 Eh
Thermal correction to Enthalpy 0.076369 Eh
Thermal correction to Gibbs Free Energy 0.022571 Eh
Sum of electronic and zero-point Energies -2275.281424 Eh
Sum of electronic and thermal Energies -2275.269329 Eh
Sum of electronic and thermal Enthalpies -2275.268385 Eh
Sum of electronic and thermal Free Energies -2275.322183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.5334 -0.0000 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0711 -106.3220 -104.3271 -0.0001 -0.0021 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2275.34475317 Eh

Energy Value Units
HF -2275.3447532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.5334 -0.0000 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0711 -106.3220 -104.3271 -0.0001 -0.0021 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2275.34475317 Eh

Energy Value Units
HF -2275.3447532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.5334 -0.0000 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0711 -106.3220 -104.3271 -0.0001 -0.0021 -0.0001

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2275.39959651 Eh

Energy Value Units
HF -2275.3995965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.3309 -0.0000 3.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6420 -105.4694 -103.4628 -0.0001 -0.0019 -0.0000

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