GENERAL INFO

Title: 000187680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Br 4
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: -436.431281843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8796 0.0002 -0.0001 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1326 -112.7256 -121.7605 0.0003 -0.0007 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -436.431281842 Eh
Zero-point correction 0.104215 Eh
Thermal correction to Energy 0.117417 Eh
Thermal correction to Enthalpy 0.118361 Eh
Thermal correction to Gibbs Free Energy 0.060570 Eh
Sum of electronic and zero-point Energies -436.327067 Eh
Sum of electronic and thermal Energies -436.313865 Eh
Sum of electronic and thermal Enthalpies -436.312921 Eh
Sum of electronic and thermal Free Energies -436.370712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8796 0.0001 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7256 -100.1241 -121.7605 0.0000 -0.0007 0.0008

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