GENERAL INFO

Title: 000010485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7561
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: -170.983943036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9874 0.0004 -0.0012 2.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3685 -41.4767 -41.4765 0.0000 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -170.983930926 Eh
Zero-point correction 0.119560 Eh
Thermal correction to Energy 0.126552 Eh
Thermal correction to Enthalpy 0.127496 Eh
Thermal correction to Gibbs Free Energy 0.088550 Eh
Sum of electronic and zero-point Energies -170.864371 Eh
Sum of electronic and thermal Energies -170.857379 Eh
Sum of electronic and thermal Enthalpies -170.856435 Eh
Sum of electronic and thermal Free Energies -170.895381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9874 0.0002 0.0004 2.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9818 -41.4765 -41.4768 -0.0001 -0.0012 0.0003

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