GENERAL INFO

Title: 000271932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171651
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: -359.335317498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3900 0.7269 0.6088 1.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9142 -56.4444 -57.2356 -6.0144 -5.9491 -0.2295

JOB |

Energies

Energy Value Units
SCF Done: -359.335290653 Eh
Zero-point correction 0.133635 Eh
Thermal correction to Energy 0.142461 Eh
Thermal correction to Enthalpy 0.143405 Eh
Thermal correction to Gibbs Free Energy 0.099223 Eh
Sum of electronic and zero-point Energies -359.201656 Eh
Sum of electronic and thermal Energies -359.192829 Eh
Sum of electronic and thermal Enthalpies -359.191885 Eh
Sum of electronic and thermal Free Energies -359.236067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2631 1.1115 0.0043 1.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5308 -55.1387 -56.6321 -8.1202 -0.0092 -0.0166

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