GENERAL INFO

Title: 000144556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -358.028572906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8576 0.0544 3.9291 4.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1384 -52.5398 -60.2320 -0.0132 -0.9673 -0.1068

JOB |

Energies

Energy Value Units
SCF Done: -358.028544252 Eh
Zero-point correction 0.113884 Eh
Thermal correction to Energy 0.120852 Eh
Thermal correction to Enthalpy 0.121796 Eh
Thermal correction to Gibbs Free Energy 0.081457 Eh
Sum of electronic and zero-point Energies -357.914660 Eh
Sum of electronic and thermal Energies -357.907692 Eh
Sum of electronic and thermal Enthalpies -357.906748 Eh
Sum of electronic and thermal Free Energies -357.947087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3464 -4.2546 -0.0233 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6033 -60.5301 -52.5383 4.4921 0.0248 -0.0434

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