GENERAL INFO

Title: 000216395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5BrO2
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: -318.880593157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4208 4.4636 0.9277 4.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1009 -50.5101 -47.5114 -1.9801 2.1631 0.4606

JOB |

Energies

Energy Value Units
SCF Done: -318.880599575 Eh
Zero-point correction 0.085878 Eh
Thermal correction to Energy 0.092418 Eh
Thermal correction to Enthalpy 0.093363 Eh
Thermal correction to Gibbs Free Energy 0.053617 Eh
Sum of electronic and zero-point Energies -318.794721 Eh
Sum of electronic and thermal Energies -318.788181 Eh
Sum of electronic and thermal Enthalpies -318.787237 Eh
Sum of electronic and thermal Free Energies -318.826982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2665 4.7664 0.1303 4.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7432 -50.7030 -47.3414 -7.7768 0.5781 1.5274

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