GENERAL INFO

Title: metrafenone_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397299
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: -3687.23380172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1672 0.9051 -3.5596 5.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7223 -152.0709 -162.1947 -2.3298 -4.6375 -12.6608

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380172 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 0.306072 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 -3686.927730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1672 0.9051 -3.5596 5.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7223 -152.0709 -162.1947 -2.3298 -4.6375 -12.6608

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380172 Eh

Energy Value Units
HF -3687.2338017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1672 0.9051 -3.5596 5.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7223 -152.0709 -162.1947 -2.3298 -4.6375 -12.6608

JOB |

Energies

Energy Value Units
SCF Done: -3687.23380172 Eh

Energy Value Units
HF -3687.2338017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1672 0.9051 -3.5596 5.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7223 -152.0709 -162.1947 -2.3298 -4.6375 -12.6608

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3687.31653025 Eh

Energy Value Units
HF -3687.3165303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1537 0.8146 -3.5056 5.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4606 -152.0103 -161.8782 -1.6842 -4.1424 -12.1912

Report data Creative Commons License
This HTML file Creative Commons License