GENERAL INFO

Title: 000177791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -432.517081195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4737 -4.1430 -0.0041 8.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0861 -76.5798 -71.3758 0.3997 -0.0119 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -432.517093090 Eh
Zero-point correction 0.088982 Eh
Thermal correction to Energy 0.097667 Eh
Thermal correction to Enthalpy 0.098611 Eh
Thermal correction to Gibbs Free Energy 0.053317 Eh
Sum of electronic and zero-point Energies -432.428111 Eh
Sum of electronic and thermal Energies -432.419426 Eh
Sum of electronic and thermal Enthalpies -432.418482 Eh
Sum of electronic and thermal Free Energies -432.463776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7652 5.1271 0.0036 11.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1714 -76.8942 -71.3755 13.0483 0.0133 -0.0055

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