GENERAL INFO

Title: 000285560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5BrO5
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: -544.318050863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2096 3.5507 0.2997 3.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2128 -66.0864 -68.3605 -2.2390 7.5549 0.4541

JOB |

Energies

Energy Value Units
SCF Done: -544.318082177 Eh
Zero-point correction 0.095182 Eh
Thermal correction to Energy 0.106193 Eh
Thermal correction to Enthalpy 0.107137 Eh
Thermal correction to Gibbs Free Energy 0.056326 Eh
Sum of electronic and zero-point Energies -544.222900 Eh
Sum of electronic and thermal Energies -544.211889 Eh
Sum of electronic and thermal Enthalpies -544.210945 Eh
Sum of electronic and thermal Free Energies -544.261757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4089 -1.8622 -2.9506 3.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3184 -64.1568 -66.8935 6.4963 -3.4300 2.3693

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