GENERAL INFO

Title: 000107239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1 O 3
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: -434.457251550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9876 -1.0360 1.9371 4.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4442 -57.7379 -69.8166 -2.8531 -2.9806 0.8351

JOB |

Energies

Energy Value Units
SCF Done: -434.457230783 Eh
Zero-point correction 0.137548 Eh
Thermal correction to Energy 0.148667 Eh
Thermal correction to Enthalpy 0.149611 Eh
Thermal correction to Gibbs Free Energy 0.096676 Eh
Sum of electronic and zero-point Energies -434.319683 Eh
Sum of electronic and thermal Energies -434.308564 Eh
Sum of electronic and thermal Enthalpies -434.307619 Eh
Sum of electronic and thermal Free Energies -434.360555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5550 -1.9650 -2.0558 4.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5944 -66.1557 -60.9291 6.8883 1.4286 -5.4640

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