GENERAL INFO

Title: 000103666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 2 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: -332.819806914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4375 0.8052 -1.0539 1.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0867 -79.3450 -65.6426 -2.3041 10.8569 0.7428

JOB |

Energies

Energy Value Units
SCF Done: -332.819850124 Eh
Zero-point correction 0.095857 Eh
Thermal correction to Energy 0.105967 Eh
Thermal correction to Enthalpy 0.106912 Eh
Thermal correction to Gibbs Free Energy 0.057717 Eh
Sum of electronic and zero-point Energies -332.723993 Eh
Sum of electronic and thermal Energies -332.713883 Eh
Sum of electronic and thermal Enthalpies -332.712938 Eh
Sum of electronic and thermal Free Energies -332.762133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 1.5073 -1.2060 1.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3549 -49.5969 -63.1908 -8.3248 4.9818 -12.3255

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