GENERAL INFO

Title: metrafenone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397300
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: -3687.23380171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1686 0.9025 -3.5587 5.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7194 -152.0754 -162.1891 -2.3290 -4.6436 -12.6605

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380171 Eh
Zero-point correction 0.363990 Eh
Thermal correction to Energy 0.390536 Eh
Thermal correction to Enthalpy 0.391481 Eh
Thermal correction to Gibbs Free Energy 0.306073 Eh
Sum of electronic and zero-point Energies -3686.869812 Eh
Sum of electronic and thermal Energies -3686.843265 Eh
Sum of electronic and thermal Enthalpies -3686.842321 Eh
Sum of electronic and thermal Free Energies -3686.927729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1686 0.9025 -3.5587 5.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7194 -152.0754 -162.1891 -2.3290 -4.6436 -12.6605

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380171 Eh

Energy Value Units
HF -3687.2338017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1686 0.9025 -3.5587 5.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7194 -152.0754 -162.1891 -2.3290 -4.6436 -12.6605

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380171 Eh

Energy Value Units
HF -3687.2338017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1686 0.9025 -3.5587 5.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7194 -152.0754 -162.1891 -2.3290 -4.6436 -12.6605

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3687.31653093 Eh

Energy Value Units
HF -3687.3165309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1551 0.8121 -3.5048 5.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4576 -152.0147 -161.8728 -1.6833 -4.1481 -12.1908

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