GENERAL INFO

Title: 000264661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO2
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: -663.768744725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2886 0.6983 1.7310 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1080 -105.0645 -95.7900 -0.5853 -1.4488 4.8206

JOB |

Energies

Energy Value Units
SCF Done: -663.768705325 Eh
Zero-point correction 0.181239 Eh
Thermal correction to Energy 0.194877 Eh
Thermal correction to Enthalpy 0.195821 Eh
Thermal correction to Gibbs Free Energy 0.137503 Eh
Sum of electronic and zero-point Energies -663.587466 Eh
Sum of electronic and thermal Energies -663.573828 Eh
Sum of electronic and thermal Enthalpies -663.572884 Eh
Sum of electronic and thermal Free Energies -663.631203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2272 -1.9705 -0.0131 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2973 -93.5687 -107.1156 -4.0196 -0.0487 -0.0615

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