GENERAL INFO

Title: 000099777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -510.346742559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5338 0.8854 -0.0441 1.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9690 -74.3428 -82.6123 -7.2767 0.3034 -0.2768

JOB |

Energies

Energy Value Units
SCF Done: -510.346738468 Eh
Zero-point correction 0.135166 Eh
Thermal correction to Energy 0.146268 Eh
Thermal correction to Enthalpy 0.147212 Eh
Thermal correction to Gibbs Free Energy 0.095854 Eh
Sum of electronic and zero-point Energies -510.211573 Eh
Sum of electronic and thermal Energies -510.200470 Eh
Sum of electronic and thermal Enthalpies -510.199526 Eh
Sum of electronic and thermal Free Energies -510.250884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5542 -0.8739 -0.0001 1.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5741 -74.1166 -82.6209 8.1385 0.0060 -0.0116

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