GENERAL INFO

Title: 000123532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 1 O 2
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: -360.469977916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 -1.9289 0.8118 2.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8924 -58.0126 -58.8812 12.7149 1.2658 -0.0730

JOB |

Energies

Energy Value Units
SCF Done: -360.469936412 Eh
Zero-point correction 0.156151 Eh
Thermal correction to Energy 0.166843 Eh
Thermal correction to Enthalpy 0.167787 Eh
Thermal correction to Gibbs Free Energy 0.116559 Eh
Sum of electronic and zero-point Energies -360.313785 Eh
Sum of electronic and thermal Energies -360.303093 Eh
Sum of electronic and thermal Enthalpies -360.302149 Eh
Sum of electronic and thermal Free Energies -360.353378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3232 1.8490 0.4987 2.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4797 -53.3613 -59.0441 9.7221 -3.5710 0.1525

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