GENERAL INFO

Title: 000238824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Br2O2
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: -372.105399185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1106 -1.6586 2.1153 2.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3899 -69.9103 -75.7658 8.1947 5.4562 -0.4285

JOB |

Energies

Energy Value Units
SCF Done: -372.105433236 Eh
Zero-point correction 0.124071 Eh
Thermal correction to Energy 0.135396 Eh
Thermal correction to Enthalpy 0.136340 Eh
Thermal correction to Gibbs Free Energy 0.082509 Eh
Sum of electronic and zero-point Energies -371.981362 Eh
Sum of electronic and thermal Energies -371.970037 Eh
Sum of electronic and thermal Enthalpies -371.969093 Eh
Sum of electronic and thermal Free Energies -372.022924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 -2.5434 -1.0468 2.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3948 -68.9500 -74.1165 -1.4098 9.9780 -1.4420

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