GENERAL INFO

Title: 000287924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9BrO
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: -284.125694644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1940 0.5677 0.2317 2.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8017 -57.2738 -49.6436 -1.2597 2.1799 0.3264

JOB |

Energies

Energy Value Units
SCF Done: -284.125689735 Eh
Zero-point correction 0.128713 Eh
Thermal correction to Energy 0.137563 Eh
Thermal correction to Enthalpy 0.138507 Eh
Thermal correction to Gibbs Free Energy 0.093286 Eh
Sum of electronic and zero-point Energies -283.996977 Eh
Sum of electronic and thermal Energies -283.988127 Eh
Sum of electronic and thermal Enthalpies -283.987183 Eh
Sum of electronic and thermal Free Energies -284.032404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9579 -0.0446 1.1636 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3004 -49.3433 -55.4186 -0.1223 3.7930 -1.6278

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