GENERAL INFO

Title: 000144860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -284.130726654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 1.9415 0.9651 2.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7491 -52.5469 -48.4786 2.4896 0.5555 0.5136

JOB |

Energies

Energy Value Units
SCF Done: -284.130673344 Eh
Zero-point correction 0.130620 Eh
Thermal correction to Energy 0.138643 Eh
Thermal correction to Enthalpy 0.139587 Eh
Thermal correction to Gibbs Free Energy 0.096422 Eh
Sum of electronic and zero-point Energies -284.000053 Eh
Sum of electronic and thermal Energies -283.992030 Eh
Sum of electronic and thermal Enthalpies -283.991086 Eh
Sum of electronic and thermal Free Energies -284.034252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3916 1.8260 1.1063 2.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0755 -53.3714 -48.4574 5.6911 2.3553 -0.0027

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