GENERAL INFO

Title: 000155278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96174
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: -552.049259992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2519 0.5245 -1.9175 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4683 -172.3336 -168.3063 -0.2476 3.7721 -0.4328

JOB |

Energies

Energy Value Units
SCF Done: -552.049279568 Eh
Zero-point correction 0.105976 Eh
Thermal correction to Energy 0.126276 Eh
Thermal correction to Enthalpy 0.127220 Eh
Thermal correction to Gibbs Free Energy 0.048982 Eh
Sum of electronic and zero-point Energies -551.943303 Eh
Sum of electronic and thermal Energies -551.923004 Eh
Sum of electronic and thermal Enthalpies -551.922060 Eh
Sum of electronic and thermal Free Energies -552.000298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 0.5097 -1.9315 2.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7621 -172.2148 -166.6749 -0.3085 3.7182 -0.8124

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