GENERAL INFO

Title: metrafenone_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397298
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21BrO5
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: -3687.23217943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -0.0784 -4.7043 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0468 -149.4062 -158.0769 0.6289 1.9826 -11.0624

JOB |

Energies

Energy Value Units
SCF Done: -3687.23217943 Eh
Zero-point correction 0.363598 Eh
Thermal correction to Energy 0.390351 Eh
Thermal correction to Enthalpy 0.391295 Eh
Thermal correction to Gibbs Free Energy 0.305154 Eh
Sum of electronic and zero-point Energies -3686.868582 Eh
Sum of electronic and thermal Energies -3686.841829 Eh
Sum of electronic and thermal Enthalpies -3686.840885 Eh
Sum of electronic and thermal Free Energies -3686.927026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -0.0784 -4.7043 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0468 -149.4062 -158.0769 0.6289 1.9826 -11.0624

JOB |

Energies

Energy Value Units
SCF Done: -3687.23217943 Eh

Energy Value Units
HF -3687.2321794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -0.0784 -4.7043 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0468 -149.4062 -158.0769 0.6289 1.9826 -11.0624

JOB |

Energies

Energy Value Units
SCF Done: -3687.23217943 Eh

Energy Value Units
HF -3687.2321794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -0.0784 -4.7043 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0468 -149.4062 -158.0769 0.6289 1.9826 -11.0624

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3687.31444894 Eh

Energy Value Units
HF -3687.3144489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9014 -0.1008 -4.5419 4.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5723 -149.4584 -158.0670 1.0482 1.8919 -10.7526

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