GENERAL INFO

Title: Halfenprox_CONF93_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452720
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H23BrF2O3
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: -3928.31984694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8584 0.1726 1.1561 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4491 -185.7227 -185.8702 -0.5678 3.7361 0.7149

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Energies

Energy Value Units
SCF Done: -3928.31984694 Eh
Zero-point correction 0.417611 Eh
Thermal correction to Energy 0.444747 Eh
Thermal correction to Enthalpy 0.445691 Eh
Thermal correction to Gibbs Free Energy 0.357500 Eh
Sum of electronic and zero-point Energies -3927.902236 Eh
Sum of electronic and thermal Energies -3927.875100 Eh
Sum of electronic and thermal Enthalpies -3927.874156 Eh
Sum of electronic and thermal Free Energies -3927.962347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8584 0.1726 1.1561 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4491 -185.7227 -185.8702 -0.5678 3.7361 0.7149

JOB |

Energies

Energy Value Units
SCF Done: -3928.31984694 Eh

Energy Value Units
HF -3928.3198469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8584 0.1726 1.1561 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4491 -185.7227 -185.8702 -0.5678 3.7361 0.7149

JOB |

Energies

Energy Value Units
SCF Done: -3928.31984694 Eh

Energy Value Units
HF -3928.3198469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8584 0.1726 1.1561 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4491 -185.7227 -185.8702 -0.5678 3.7361 0.7149

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3928.41794953 Eh

Energy Value Units
HF -3928.4179495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5648 0.2271 1.1032 4.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9476 -185.2169 -185.6611 -0.4740 3.5571 0.6557

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