GENERAL INFO

Title: 000261771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrO2
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: -662.581353590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5571 4.2356 -0.0002 4.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1225 -104.2603 -104.7520 1.8297 0.0008 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -662.581390559 Eh
Zero-point correction 0.159905 Eh
Thermal correction to Energy 0.172368 Eh
Thermal correction to Enthalpy 0.173312 Eh
Thermal correction to Gibbs Free Energy 0.120149 Eh
Sum of electronic and zero-point Energies -662.421486 Eh
Sum of electronic and thermal Energies -662.409023 Eh
Sum of electronic and thermal Enthalpies -662.408079 Eh
Sum of electronic and thermal Free Energies -662.461242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3928 -4.2540 -0.0002 4.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6948 -104.3613 -104.7525 10.3562 -0.0001 -0.0020

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