GENERAL INFO

Title: 000140876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73790
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: -169.755428671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6159 2.2519 -0.2265 2.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8945 -43.6729 -38.8795 3.2607 0.1073 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -169.755427981 Eh
Zero-point correction 0.097125 Eh
Thermal correction to Energy 0.103575 Eh
Thermal correction to Enthalpy 0.104520 Eh
Thermal correction to Gibbs Free Energy 0.065922 Eh
Sum of electronic and zero-point Energies -169.658303 Eh
Sum of electronic and thermal Energies -169.651852 Eh
Sum of electronic and thermal Enthalpies -169.650908 Eh
Sum of electronic and thermal Free Energies -169.689506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4917 1.2035 -0.2724 2.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0453 -39.8782 -38.8766 1.4800 0.2843 -0.0834

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