GENERAL INFO

Title: 000179487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110061
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: -359.331157718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7522 -1.8239 0.9691 2.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2423 -58.3182 -62.9323 -2.7541 -1.0504 -1.9333

JOB |

Energies

Energy Value Units
SCF Done: -359.331161314 Eh
Zero-point correction 0.133921 Eh
Thermal correction to Energy 0.143714 Eh
Thermal correction to Enthalpy 0.144658 Eh
Thermal correction to Gibbs Free Energy 0.097482 Eh
Sum of electronic and zero-point Energies -359.197241 Eh
Sum of electronic and thermal Energies -359.187447 Eh
Sum of electronic and thermal Enthalpies -359.186503 Eh
Sum of electronic and thermal Free Energies -359.233679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5424 0.2531 -1.5457 2.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8504 -50.5279 -61.3079 1.1264 3.8332 0.3482

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