GENERAL INFO

Title: 000236603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136274
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: -514.668370605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 -2.9830 0.1577 2.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9125 -100.8402 -82.7849 1.8775 -2.5187 0.5601

JOB |

Energies

Energy Value Units
SCF Done: -514.668360910 Eh
Zero-point correction 0.196311 Eh
Thermal correction to Energy 0.208318 Eh
Thermal correction to Enthalpy 0.209262 Eh
Thermal correction to Gibbs Free Energy 0.155248 Eh
Sum of electronic and zero-point Energies -514.472050 Eh
Sum of electronic and thermal Energies -514.460043 Eh
Sum of electronic and thermal Enthalpies -514.459099 Eh
Sum of electronic and thermal Free Energies -514.513113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1181 -2.8947 0.7279 2.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6527 -96.0001 -84.0158 -1.7076 -2.0010 3.9067

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