GENERAL INFO

Title: 000271933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrClO
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: -743.562264774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3130 -4.0481 1.3431 4.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3021 -64.9707 -65.3210 0.0255 -0.2826 -0.9440

JOB |

Energies

Energy Value Units
SCF Done: -743.562177294 Eh
Zero-point correction 0.119973 Eh
Thermal correction to Energy 0.129926 Eh
Thermal correction to Enthalpy 0.130870 Eh
Thermal correction to Gibbs Free Energy 0.083183 Eh
Sum of electronic and zero-point Energies -743.442204 Eh
Sum of electronic and thermal Energies -743.432251 Eh
Sum of electronic and thermal Enthalpies -743.431307 Eh
Sum of electronic and thermal Free Energies -743.478994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4615 3.6593 -2.5125 4.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7164 -63.5010 -65.7476 -3.8582 3.2683 -0.9215

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