GENERAL INFO

Title: 000068180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -210.233457535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6076 1.6484 0.0352 3.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5278 -49.0634 -47.9129 2.9649 0.0716 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -210.233474646 Eh
Zero-point correction 0.147693 Eh
Thermal correction to Energy 0.156092 Eh
Thermal correction to Enthalpy 0.157036 Eh
Thermal correction to Gibbs Free Energy 0.114595 Eh
Sum of electronic and zero-point Energies -210.085782 Eh
Sum of electronic and thermal Energies -210.077383 Eh
Sum of electronic and thermal Enthalpies -210.076439 Eh
Sum of electronic and thermal Free Energies -210.118880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9848 0.7804 -0.0001 3.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3576 -47.4701 -47.9129 -0.4443 0.0000 -0.0004

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