GENERAL INFO

Title: 000230886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO4
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: -660.618926086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 -1.4212 0.9111 1.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4360 -90.0306 -93.0607 0.1722 -2.1273 -1.2961

JOB |

Energies

Energy Value Units
SCF Done: -660.618901396 Eh
Zero-point correction 0.143703 Eh
Thermal correction to Energy 0.156498 Eh
Thermal correction to Enthalpy 0.157442 Eh
Thermal correction to Gibbs Free Energy 0.101357 Eh
Sum of electronic and zero-point Energies -660.475198 Eh
Sum of electronic and thermal Energies -660.462403 Eh
Sum of electronic and thermal Enthalpies -660.461459 Eh
Sum of electronic and thermal Free Energies -660.517544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1288 1.2127 -0.8868 1.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3136 -87.9698 -93.0786 -2.8395 1.5715 -2.1230

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