GENERAL INFO

Title: 000142501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -285.364978221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4422 -2.0357 0.1281 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0434 -54.6292 -51.7932 -2.7067 -1.0970 -0.9106

JOB |

Energies

Energy Value Units
SCF Done: -285.365019814 Eh
Zero-point correction 0.152469 Eh
Thermal correction to Energy 0.161596 Eh
Thermal correction to Enthalpy 0.162540 Eh
Thermal correction to Gibbs Free Energy 0.118085 Eh
Sum of electronic and zero-point Energies -285.212551 Eh
Sum of electronic and thermal Energies -285.203424 Eh
Sum of electronic and thermal Enthalpies -285.202480 Eh
Sum of electronic and thermal Free Energies -285.246935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 -1.6970 0.1802 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1715 -57.6088 -51.7181 -5.6007 -0.3647 -1.0089

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