GENERAL INFO

Title: 000236000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136766
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: -514.664900691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1218 -0.0018 -1.0791 2.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9119 -79.5617 -93.6365 -0.0071 -4.9669 -0.0248

JOB |

Energies

Energy Value Units
SCF Done: -514.664881522 Eh
Zero-point correction 0.195826 Eh
Thermal correction to Energy 0.206958 Eh
Thermal correction to Enthalpy 0.207903 Eh
Thermal correction to Gibbs Free Energy 0.156361 Eh
Sum of electronic and zero-point Energies -514.469055 Eh
Sum of electronic and thermal Energies -514.457923 Eh
Sum of electronic and thermal Enthalpies -514.456979 Eh
Sum of electronic and thermal Free Energies -514.508520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2426 0.0005 0.7993 2.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9897 -79.5606 -92.2094 -0.0030 -2.7251 -0.0065

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