GENERAL INFO

Title: Tralomethrin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453004
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br4NO3
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: -11427.1002420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0418 0.5531 -2.0197 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0714 -219.4917 -238.2492 4.2498 6.5865 -5.1968

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Energies

Energy Value Units
SCF Done: -11427.1002420 Eh
Zero-point correction 0.359832 Eh
Thermal correction to Energy 0.390154 Eh
Thermal correction to Enthalpy 0.391099 Eh
Thermal correction to Gibbs Free Energy 0.294445 Eh
Sum of electronic and zero-point Energies -11426.740410 Eh
Sum of electronic and thermal Energies -11426.710087 Eh
Sum of electronic and thermal Enthalpies -11426.709143 Eh
Sum of electronic and thermal Free Energies -11426.805797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0418 0.5531 -2.0197 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0714 -219.4917 -238.2492 4.2498 6.5865 -5.1968

JOB |

Energies

Energy Value Units
SCF Done: -11427.1002420 Eh

Energy Value Units
HF -11427.100242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0418 0.5531 -2.0197 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0714 -219.4917 -238.2492 4.2498 6.5865 -5.1968

JOB |

Energies

Energy Value Units
SCF Done: -11427.1002420 Eh

Energy Value Units
HF -11427.100242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0418 0.5531 -2.0197 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0714 -219.4917 -238.2492 4.2498 6.5865 -5.1968

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -11427.1916777 Eh

Energy Value Units
HF -11427.1916777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0666 0.4395 -2.0638 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0277 -219.3177 -237.8479 4.7045 6.7172 -5.1566

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