GENERAL INFO

Title: 000089990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -169.752655099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 -1.3997 -0.6953 2.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2686 -39.1721 -42.1716 -1.6062 1.0635 0.1010

JOB |

Energies

Energy Value Units
SCF Done: -169.752649549 Eh
Zero-point correction 0.097107 Eh
Thermal correction to Energy 0.103513 Eh
Thermal correction to Enthalpy 0.104457 Eh
Thermal correction to Gibbs Free Energy 0.065878 Eh
Sum of electronic and zero-point Energies -169.655543 Eh
Sum of electronic and thermal Energies -169.649137 Eh
Sum of electronic and thermal Enthalpies -169.648193 Eh
Sum of electronic and thermal Free Energies -169.686772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0657 0.6222 0.1551 2.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0671 -38.0245 -42.2382 -0.5886 -1.1490 -0.9941

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