GENERAL INFO

Title: 000094633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 4 O 1
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: -436.647290034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6985 -1.5386 2.5359 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0428 -108.5294 -114.3444 -6.4823 6.6975 -1.2104

JOB |

Energies

Energy Value Units
SCF Done: -436.647227851 Eh
Zero-point correction 0.117670 Eh
Thermal correction to Energy 0.132063 Eh
Thermal correction to Enthalpy 0.133007 Eh
Thermal correction to Gibbs Free Energy 0.070203 Eh
Sum of electronic and zero-point Energies -436.529557 Eh
Sum of electronic and thermal Energies -436.515165 Eh
Sum of electronic and thermal Enthalpies -436.514221 Eh
Sum of electronic and thermal Free Energies -436.577025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9133 1.4117 2.5410 3.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2674 -107.1946 -113.5481 -5.1027 -6.1349 2.5314

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