GENERAL INFO

Title: 000118602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 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: -622.582942937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8778 0.1250 -0.0286 0.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6825 -79.8575 -85.9855 4.1186 0.3929 0.1282

JOB |

Energies

Energy Value Units
SCF Done: -622.582940090 Eh
Zero-point correction 0.136849 Eh
Thermal correction to Energy 0.149831 Eh
Thermal correction to Enthalpy 0.150775 Eh
Thermal correction to Gibbs Free Energy 0.096203 Eh
Sum of electronic and zero-point Energies -622.446091 Eh
Sum of electronic and thermal Energies -622.433109 Eh
Sum of electronic and thermal Enthalpies -622.432165 Eh
Sum of electronic and thermal Free Energies -622.486737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8808 0.1060 -0.0026 0.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3515 -79.6667 -85.9990 4.0947 0.0106 -0.0052

Report data Creative Commons License
This HTML file Creative Commons License