GENERAL INFO

Title: 000270812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9BrO2
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: -321.247376690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4765 0.9512 -0.2207 2.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5973 -62.2206 -45.6592 -0.2164 4.1031 1.8529

JOB |

Energies

Energy Value Units
SCF Done: -321.247421817 Eh
Zero-point correction 0.129168 Eh
Thermal correction to Energy 0.138224 Eh
Thermal correction to Enthalpy 0.139168 Eh
Thermal correction to Gibbs Free Energy 0.093526 Eh
Sum of electronic and zero-point Energies -321.118253 Eh
Sum of electronic and thermal Energies -321.109198 Eh
Sum of electronic and thermal Enthalpies -321.108253 Eh
Sum of electronic and thermal Free Energies -321.153896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5269 0.6462 0.5339 2.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7376 -59.5733 -46.8713 0.1388 2.1630 -5.8890

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