GENERAL INFO

Title: 000153892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98002
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: -552.047711134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8617 0.0004 0.0010 2.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4797 -172.1060 -173.8722 -0.0029 -0.0039 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -552.047711146 Eh
Zero-point correction 0.105831 Eh
Thermal correction to Energy 0.126137 Eh
Thermal correction to Enthalpy 0.127081 Eh
Thermal correction to Gibbs Free Energy 0.050025 Eh
Sum of electronic and zero-point Energies -551.941880 Eh
Sum of electronic and thermal Energies -551.921574 Eh
Sum of electronic and thermal Enthalpies -551.920630 Eh
Sum of electronic and thermal Free Energies -551.997686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8617 -0.0001 0.0009 2.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3615 -172.1060 -173.8722 0.0003 -0.0047 0.0008

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