GENERAL INFO

Title: 000081428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -621.408300020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 2.7085 1.5721 3.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9515 -76.8695 -87.5464 -1.3652 -4.8065 -5.9785

JOB |

Energies

Energy Value Units
SCF Done: -621.408310599 Eh
Zero-point correction 0.115187 Eh
Thermal correction to Energy 0.127085 Eh
Thermal correction to Enthalpy 0.128029 Eh
Thermal correction to Gibbs Free Energy 0.074988 Eh
Sum of electronic and zero-point Energies -621.293124 Eh
Sum of electronic and thermal Energies -621.281226 Eh
Sum of electronic and thermal Enthalpies -621.280282 Eh
Sum of electronic and thermal Free Energies -621.333323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 -2.7250 1.4863 3.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3291 -77.1145 -87.9497 -3.5783 4.8483 6.6772

Report data Creative Commons License
This HTML file Creative Commons License