GENERAL INFO

Title: 000139979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Br 2
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: -450.077247358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 0.0222 -0.4752 0.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0512 -84.1272 -97.2577 6.0699 0.4627 0.1518

JOB |

Energies

Energy Value Units
SCF Done: -450.077268404 Eh
Zero-point correction 0.151886 Eh
Thermal correction to Energy 0.163020 Eh
Thermal correction to Enthalpy 0.163964 Eh
Thermal correction to Gibbs Free Energy 0.112949 Eh
Sum of electronic and zero-point Energies -449.925382 Eh
Sum of electronic and thermal Energies -449.914249 Eh
Sum of electronic and thermal Enthalpies -449.913304 Eh
Sum of electronic and thermal Free Energies -449.964319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 0.0003 0.4768 0.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9530 -82.2466 -96.9565 -1.8668 0.0015 -0.0001

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