GENERAL INFO

Title: 000072860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 O 1
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: -512.497203295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6698 3.2645 0.0005 3.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8796 -79.1968 -90.2912 -7.9423 -0.0018 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -512.497190547 Eh
Zero-point correction 0.166465 Eh
Thermal correction to Energy 0.177643 Eh
Thermal correction to Enthalpy 0.178588 Eh
Thermal correction to Gibbs Free Energy 0.128468 Eh
Sum of electronic and zero-point Energies -512.330726 Eh
Sum of electronic and thermal Energies -512.319547 Eh
Sum of electronic and thermal Enthalpies -512.318603 Eh
Sum of electronic and thermal Free Energies -512.368723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1497 3.3295 0.0005 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2398 -71.3265 -90.2899 -8.1758 -0.0016 0.0000

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