GENERAL INFO

Title: 000006554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -170.979930517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6258 -1.2404 -0.2912 2.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1304 -41.9408 -41.6501 2.1878 -0.0266 0.1631

JOB |

Energies

Energy Value Units
SCF Done: -170.979872303 Eh
Zero-point correction 0.120535 Eh
Thermal correction to Energy 0.127513 Eh
Thermal correction to Enthalpy 0.128457 Eh
Thermal correction to Gibbs Free Energy 0.088779 Eh
Sum of electronic and zero-point Energies -170.859337 Eh
Sum of electronic and thermal Energies -170.852359 Eh
Sum of electronic and thermal Enthalpies -170.851415 Eh
Sum of electronic and thermal Free Energies -170.891093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8365 0.6304 0.2736 2.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9984 -41.0619 -41.6413 -0.2067 0.3622 0.2069

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