GENERAL INFO

Title: metrafenone_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273592
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: -3687.23380169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1670 0.9055 -3.5588 5.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7268 -152.0646 -162.1933 -2.3288 -4.6427 -12.6598

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380169 Eh
Zero-point correction 0.363990 Eh
Thermal correction to Energy 0.390538 Eh
Thermal correction to Enthalpy 0.391482 Eh
Thermal correction to Gibbs Free Energy 0.306070 Eh
Sum of electronic and zero-point Energies -3686.869811 Eh
Sum of electronic and thermal Energies -3686.843264 Eh
Sum of electronic and thermal Enthalpies -3686.842320 Eh
Sum of electronic and thermal Free Energies -3686.927731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1670 0.9055 -3.5588 5.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7268 -152.0646 -162.1933 -2.3288 -4.6427 -12.6598

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380169 Eh

Energy Value Units
HF -3687.2338017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1670 0.9055 -3.5588 5.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7268 -152.0646 -162.1933 -2.3288 -4.6427 -12.6598

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380169 Eh

Energy Value Units
HF -3687.2338017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1670 0.9055 -3.5588 5.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7268 -152.0646 -162.1933 -2.3288 -4.6427 -12.6598

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3687.31653115 Eh

Energy Value Units
HF -3687.3165311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1536 0.8150 -3.5048 5.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4650 -152.0046 -161.8768 -1.6833 -4.1473 -12.1902

Report data Creative Commons License
This HTML file Creative Commons License