GENERAL INFO

Title: 000070548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -588.616547798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4820 1.8373 0.5558 1.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6210 -99.8162 -96.5944 -8.6758 9.4694 1.2104

JOB |

Energies

Energy Value Units
SCF Done: -588.616548266 Eh
Zero-point correction 0.177617 Eh
Thermal correction to Energy 0.190084 Eh
Thermal correction to Enthalpy 0.191028 Eh
Thermal correction to Gibbs Free Energy 0.136596 Eh
Sum of electronic and zero-point Energies -588.438931 Eh
Sum of electronic and thermal Energies -588.426464 Eh
Sum of electronic and thermal Enthalpies -588.425520 Eh
Sum of electronic and thermal Free Energies -588.479952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0896 -1.4741 1.3176 1.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1640 -94.3529 -96.6681 -16.3055 -3.1288 1.8837

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