GENERAL INFO

Title: 000085405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 O 3
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: -508.174798080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5292 -2.0039 0.0001 4.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3659 -70.7615 -74.5890 5.4495 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -508.174742141 Eh
Zero-point correction 0.104791 Eh
Thermal correction to Energy 0.114994 Eh
Thermal correction to Enthalpy 0.115938 Eh
Thermal correction to Gibbs Free Energy 0.068166 Eh
Sum of electronic and zero-point Energies -508.069952 Eh
Sum of electronic and thermal Energies -508.059749 Eh
Sum of electronic and thermal Enthalpies -508.058804 Eh
Sum of electronic and thermal Free Energies -508.106576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9405 0.3462 -0.0001 4.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1846 -67.3239 -74.5888 -1.5884 -0.0006 -0.0001

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