GENERAL INFO

Title: 000287037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6Br7Cl
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: -781.860100439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5908 -0.3332 0.0000 0.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2834 -150.3283 -151.4423 1.5199 0.0013 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -781.860127329 Eh
Zero-point correction 0.038539 Eh
Thermal correction to Energy 0.056121 Eh
Thermal correction to Enthalpy 0.057065 Eh
Thermal correction to Gibbs Free Energy -0.012925 Eh
Sum of electronic and zero-point Energies -781.821589 Eh
Sum of electronic and thermal Energies -781.804006 Eh
Sum of electronic and thermal Enthalpies -781.803062 Eh
Sum of electronic and thermal Free Energies -781.873052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3006 -0.6079 0.0000 0.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1808 -149.7857 -151.4381 2.5734 0.0010 0.0009

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