GENERAL INFO

Title: 000044839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Br 4 O 2
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: -515.396299819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9156 0.0400 2.0656 2.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9228 -116.3294 -124.4663 -0.2304 10.1328 0.1042

JOB |

Energies

Energy Value Units
SCF Done: -515.396322060 Eh
Zero-point correction 0.186123 Eh
Thermal correction to Energy 0.204759 Eh
Thermal correction to Enthalpy 0.205703 Eh
Thermal correction to Gibbs Free Energy 0.132006 Eh
Sum of electronic and zero-point Energies -515.210199 Eh
Sum of electronic and thermal Energies -515.191563 Eh
Sum of electronic and thermal Enthalpies -515.190619 Eh
Sum of electronic and thermal Free Energies -515.264316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0535 0.0589 -1.9979 2.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8537 -116.3218 -123.2028 -0.1089 11.2359 0.0960

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