GENERAL INFO

Title: 000090097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -359.320371514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1355 -3.5216 -0.0997 4.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3467 -63.2769 -55.7093 1.7756 0.1238 -0.0470

JOB |

Energies

Energy Value Units
SCF Done: -359.320363400 Eh
Zero-point correction 0.132727 Eh
Thermal correction to Energy 0.143014 Eh
Thermal correction to Enthalpy 0.143958 Eh
Thermal correction to Gibbs Free Energy 0.095443 Eh
Sum of electronic and zero-point Energies -359.187636 Eh
Sum of electronic and thermal Energies -359.177349 Eh
Sum of electronic and thermal Enthalpies -359.176405 Eh
Sum of electronic and thermal Free Energies -359.224920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0078 2.8154 0.0108 4.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5766 -60.7412 -55.7083 -1.8197 -0.0532 0.1707

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