GENERAL INFO

Title: 000037828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25277
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: -450.154668261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9363 1.6518 -1.6437 3.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7952 -86.2641 -99.2762 -2.3976 8.5538 -0.5737

JOB |

Energies

Energy Value Units
SCF Done: -450.154619718 Eh
Zero-point correction 0.153259 Eh
Thermal correction to Energy 0.164557 Eh
Thermal correction to Enthalpy 0.165501 Eh
Thermal correction to Gibbs Free Energy 0.113023 Eh
Sum of electronic and zero-point Energies -450.001361 Eh
Sum of electronic and thermal Energies -449.990063 Eh
Sum of electronic and thermal Enthalpies -449.989119 Eh
Sum of electronic and thermal Free Energies -450.041597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1481 -1.3967 1.4796 3.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0377 -85.4096 -96.2537 -2.1683 -7.2974 -3.3451

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