GENERAL INFO

Title: 000132858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 Br 1 O 5
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: -1196.06314667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0944 -0.2036 -5.2606 5.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1437 -144.9964 -181.7082 -1.2247 1.1460 -5.1288

JOB |

Energies

Energy Value Units
SCF Done: -1196.06310696 Eh
Zero-point correction 0.284503 Eh
Thermal correction to Energy 0.306690 Eh
Thermal correction to Enthalpy 0.307635 Eh
Thermal correction to Gibbs Free Energy 0.230956 Eh
Sum of electronic and zero-point Energies -1195.778604 Eh
Sum of electronic and thermal Energies -1195.756416 Eh
Sum of electronic and thermal Enthalpies -1195.755472 Eh
Sum of electronic and thermal Free Energies -1195.832151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6221 0.2303 -5.3359 5.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2870 -144.8191 -182.5073 -0.8710 5.5051 5.0590

Report data Creative Commons License
This HTML file Creative Commons License