GENERAL INFO

Title: 000099673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 2 O 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: -480.718130333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6677 -2.0053 -0.7053 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5436 -72.7272 -77.5485 -6.8285 9.9983 -2.8144

JOB |

Energies

Energy Value Units
SCF Done: -480.718155340 Eh
Zero-point correction 0.058011 Eh
Thermal correction to Energy 0.069009 Eh
Thermal correction to Enthalpy 0.069953 Eh
Thermal correction to Gibbs Free Energy 0.017241 Eh
Sum of electronic and zero-point Energies -480.660144 Eh
Sum of electronic and thermal Energies -480.649146 Eh
Sum of electronic and thermal Enthalpies -480.648202 Eh
Sum of electronic and thermal Free Energies -480.700915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8489 -0.1891 1.2287 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3240 -61.1029 -79.1814 -6.3849 -1.6516 -6.8042

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