GENERAL INFO

Title: 000264604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9BrO2
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: -359.298427804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1700 0.0208 1.0367 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9997 -58.4360 -58.4921 5.6520 -0.1473 3.7477

JOB |

Energies

Energy Value Units
SCF Done: -359.298476503 Eh
Zero-point correction 0.135114 Eh
Thermal correction to Energy 0.143882 Eh
Thermal correction to Enthalpy 0.144826 Eh
Thermal correction to Gibbs Free Energy 0.100058 Eh
Sum of electronic and zero-point Energies -359.163362 Eh
Sum of electronic and thermal Energies -359.154595 Eh
Sum of electronic and thermal Enthalpies -359.153651 Eh
Sum of electronic and thermal Free Energies -359.198418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1494 -0.8173 0.7327 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4022 -54.7996 -60.0406 5.8052 1.4554 -2.4150

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