GENERAL INFO

Title: 000020963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 1 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: -358.103547641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3880 -0.3385 -1.8979 1.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2396 -57.5964 -57.3049 -11.3893 -2.3316 1.2180

JOB |

Energies

Energy Value Units
SCF Done: -358.103516485 Eh
Zero-point correction 0.111184 Eh
Thermal correction to Energy 0.120333 Eh
Thermal correction to Enthalpy 0.121277 Eh
Thermal correction to Gibbs Free Energy 0.073943 Eh
Sum of electronic and zero-point Energies -357.992333 Eh
Sum of electronic and thermal Energies -357.983183 Eh
Sum of electronic and thermal Enthalpies -357.982239 Eh
Sum of electronic and thermal Free Energies -358.029574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6139 0.5717 1.7787 1.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9064 -52.9752 -57.3582 10.9130 -1.7036 2.4645

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