GENERAL INFO

Title: 000260493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11BrO
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: -285.352635604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5474 -2.6919 -0.0452 3.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1066 -53.1686 -53.1797 -1.2331 -0.0509 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -285.352627461 Eh
Zero-point correction 0.152530 Eh
Thermal correction to Energy 0.162140 Eh
Thermal correction to Enthalpy 0.163084 Eh
Thermal correction to Gibbs Free Energy 0.115387 Eh
Sum of electronic and zero-point Energies -285.200097 Eh
Sum of electronic and thermal Energies -285.190487 Eh
Sum of electronic and thermal Enthalpies -285.189543 Eh
Sum of electronic and thermal Free Energies -285.237241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7344 2.5021 -0.0001 3.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2960 -52.5406 -53.1791 2.7959 -0.0026 0.0003

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