GENERAL INFO

Title: 000133255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 7
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: -552.046375987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9711 0.0008 -1.2331 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3711 -172.0332 -168.6383 0.0017 -4.2904 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -552.046404763 Eh
Zero-point correction 0.105832 Eh
Thermal correction to Energy 0.126146 Eh
Thermal correction to Enthalpy 0.127090 Eh
Thermal correction to Gibbs Free Energy 0.048859 Eh
Sum of electronic and zero-point Energies -551.940572 Eh
Sum of electronic and thermal Energies -551.920259 Eh
Sum of electronic and thermal Enthalpies -551.919315 Eh
Sum of electronic and thermal Free Energies -551.997546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0190 0.0008 -1.1939 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2005 -172.0326 -167.8693 0.0020 -4.0412 -0.0069

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