GENERAL INFO

Title: 000162935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -583.348600772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1723 -0.3625 0.0003 2.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5683 -82.8420 -79.9866 8.1745 0.0038 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -583.348619809 Eh
Zero-point correction 0.109623 Eh
Thermal correction to Energy 0.120756 Eh
Thermal correction to Enthalpy 0.121701 Eh
Thermal correction to Gibbs Free Energy 0.071572 Eh
Sum of electronic and zero-point Energies -583.238997 Eh
Sum of electronic and thermal Energies -583.227863 Eh
Sum of electronic and thermal Enthalpies -583.226919 Eh
Sum of electronic and thermal Free Energies -583.277048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7510 1.3360 -0.0001 2.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7076 -84.5616 -79.9870 -2.8773 0.0003 0.0006

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