GENERAL INFO

Title: 000181948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105848
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: -552.051958256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1943 0.4054 -1.2773 2.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5737 -172.3569 -172.6096 0.2145 6.6247 -0.4898

JOB |

Energies

Energy Value Units
SCF Done: -552.052030485 Eh
Zero-point correction 0.105997 Eh
Thermal correction to Energy 0.126307 Eh
Thermal correction to Enthalpy 0.127251 Eh
Thermal correction to Gibbs Free Energy 0.049549 Eh
Sum of electronic and zero-point Energies -551.946034 Eh
Sum of electronic and thermal Energies -551.925724 Eh
Sum of electronic and thermal Enthalpies -551.924779 Eh
Sum of electronic and thermal Free Energies -552.002481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0328 0.3032 1.5465 2.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4718 -172.3556 -170.0211 -0.4548 8.7012 0.5796

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