GENERAL INFO

Title: 000147367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 1 O 1
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: -282.946379440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4171 1.9274 0.4358 5.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4613 -48.3896 -51.8195 0.2651 -0.3872 0.4147

JOB |

Energies

Energy Value Units
SCF Done: -282.946389285 Eh
Zero-point correction 0.105263 Eh
Thermal correction to Energy 0.113980 Eh
Thermal correction to Enthalpy 0.114924 Eh
Thermal correction to Gibbs Free Energy 0.070729 Eh
Sum of electronic and zero-point Energies -282.841126 Eh
Sum of electronic and thermal Energies -282.832409 Eh
Sum of electronic and thermal Enthalpies -282.831465 Eh
Sum of electronic and thermal Free Energies -282.875660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3017 -2.2677 0.0021 5.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5920 -54.5681 -51.8468 5.2479 0.0004 0.0043

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