GENERAL INFO

Title: 000085399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 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: -207.766362176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3461 1.8034 0.1191 2.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0592 -45.9110 -46.1142 4.9441 0.5334 0.1075

JOB |

Energies

Energy Value Units
SCF Done: -207.766318807 Eh
Zero-point correction 0.102207 Eh
Thermal correction to Energy 0.110062 Eh
Thermal correction to Enthalpy 0.111006 Eh
Thermal correction to Gibbs Free Energy 0.067101 Eh
Sum of electronic and zero-point Energies -207.664112 Eh
Sum of electronic and thermal Energies -207.656257 Eh
Sum of electronic and thermal Enthalpies -207.655313 Eh
Sum of electronic and thermal Free Energies -207.699218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6081 1.4012 0.0792 2.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8230 -43.4720 -46.1099 2.6560 0.3447 0.2462

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