GENERAL INFO

Title: 000118551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Br 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1086.69864476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 2.7329 0.0002 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5200 -184.1933 -198.5839 0.0583 4.2385 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1086.69862253 Eh
Zero-point correction 0.299446 Eh
Thermal correction to Energy 0.329131 Eh
Thermal correction to Enthalpy 0.330075 Eh
Thermal correction to Gibbs Free Energy 0.230412 Eh
Sum of electronic and zero-point Energies -1086.399177 Eh
Sum of electronic and thermal Energies -1086.369491 Eh
Sum of electronic and thermal Enthalpies -1086.368547 Eh
Sum of electronic and thermal Free Energies -1086.468211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 2.7338 -0.0025 2.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1591 -183.4647 -197.9518 -0.0122 5.9460 0.0025

Report data Creative Commons License
This HTML file Creative Commons License