GENERAL INFO

Title: 000294619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3BrO2
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: -317.580962154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1429 1.7434 -0.0001 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3606 -54.4196 -48.2326 -3.4241 -0.0021 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -317.580961333 Eh
Zero-point correction 0.059827 Eh
Thermal correction to Energy 0.067802 Eh
Thermal correction to Enthalpy 0.068746 Eh
Thermal correction to Gibbs Free Energy 0.025356 Eh
Sum of electronic and zero-point Energies -317.521135 Eh
Sum of electronic and thermal Energies -317.513160 Eh
Sum of electronic and thermal Enthalpies -317.512215 Eh
Sum of electronic and thermal Free Energies -317.555606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 -1.7398 -0.0001 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9616 -54.5515 -48.2326 -6.0505 0.0020 -0.0010

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