GENERAL INFO

Title: 000118709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -285.360315929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9114 -0.9966 1.3552 1.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7179 -51.8891 -51.9293 -3.5432 -5.7392 1.8256

JOB |

Energies

Energy Value Units
SCF Done: -285.360316508 Eh
Zero-point correction 0.153278 Eh
Thermal correction to Energy 0.162744 Eh
Thermal correction to Enthalpy 0.163688 Eh
Thermal correction to Gibbs Free Energy 0.116627 Eh
Sum of electronic and zero-point Energies -285.207039 Eh
Sum of electronic and thermal Energies -285.197573 Eh
Sum of electronic and thermal Enthalpies -285.196629 Eh
Sum of electronic and thermal Free Energies -285.243689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 0.8913 1.3901 1.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3765 -51.2785 -52.2295 -1.3448 7.5269 -1.9439

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