GENERAL INFO

Title: 000140680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1 O 1
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: -284.170196878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8636 -0.1333 0.3156 2.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6322 -51.3542 -54.8249 2.1897 -2.9479 -2.0623

JOB |

Energies

Energy Value Units
SCF Done: -284.170236360 Eh
Zero-point correction 0.132212 Eh
Thermal correction to Energy 0.139892 Eh
Thermal correction to Enthalpy 0.140836 Eh
Thermal correction to Gibbs Free Energy 0.098744 Eh
Sum of electronic and zero-point Energies -284.038024 Eh
Sum of electronic and thermal Energies -284.030345 Eh
Sum of electronic and thermal Enthalpies -284.029400 Eh
Sum of electronic and thermal Free Energies -284.071493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6104 0.5808 -1.0803 2.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6631 -52.3461 -51.0978 0.4992 3.7989 2.5697

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