GENERAL INFO

Title: 000082130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -472.313127465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7847 -3.2061 -0.0002 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0661 -73.9906 -75.4287 -1.4170 0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -472.313136403 Eh
Zero-point correction 0.129568 Eh
Thermal correction to Energy 0.140026 Eh
Thermal correction to Enthalpy 0.140970 Eh
Thermal correction to Gibbs Free Energy 0.092174 Eh
Sum of electronic and zero-point Energies -472.183568 Eh
Sum of electronic and thermal Energies -472.173110 Eh
Sum of electronic and thermal Enthalpies -472.172166 Eh
Sum of electronic and thermal Free Energies -472.220963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2401 3.2920 0.0002 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7994 -71.7589 -75.4286 0.9080 -0.0004 0.0003

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