GENERAL INFO

Title: 000257716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Br
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: -514.673454280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2659 -1.9458 -0.0031 2.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6309 -89.4001 -88.9033 -10.4265 -0.0176 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -514.673460541 Eh
Zero-point correction 0.196014 Eh
Thermal correction to Energy 0.207301 Eh
Thermal correction to Enthalpy 0.208245 Eh
Thermal correction to Gibbs Free Energy 0.156046 Eh
Sum of electronic and zero-point Energies -514.477447 Eh
Sum of electronic and thermal Energies -514.466160 Eh
Sum of electronic and thermal Enthalpies -514.465216 Eh
Sum of electronic and thermal Free Energies -514.517414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4551 -1.7018 0.0046 2.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6358 -86.7760 -88.9045 7.0649 -0.0223 0.0123

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