GENERAL INFO

Title: 000014229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9470
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: -358.108145004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5378 2.0032 1.2520 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6961 -59.7510 -56.3920 0.3367 -6.9348 1.1296

JOB |

Energies

Energy Value Units
SCF Done: -358.108148655 Eh
Zero-point correction 0.111121 Eh
Thermal correction to Energy 0.120652 Eh
Thermal correction to Enthalpy 0.121596 Eh
Thermal correction to Gibbs Free Energy 0.073874 Eh
Sum of electronic and zero-point Energies -357.997027 Eh
Sum of electronic and thermal Energies -357.987496 Eh
Sum of electronic and thermal Enthalpies -357.986552 Eh
Sum of electronic and thermal Free Energies -358.034275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6915 -1.9946 1.0508 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2423 -59.7087 -54.5108 2.6423 5.6213 -1.6096

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