GENERAL INFO

Title: 000006358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -131.729513189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7797 0.0007 0.4317 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0328 -34.9631 -35.1375 0.0008 -0.3820 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -131.729508812 Eh
Zero-point correction 0.092416 Eh
Thermal correction to Energy 0.097998 Eh
Thermal correction to Enthalpy 0.098942 Eh
Thermal correction to Gibbs Free Energy 0.062906 Eh
Sum of electronic and zero-point Energies -131.637093 Eh
Sum of electronic and thermal Energies -131.631511 Eh
Sum of electronic and thermal Enthalpies -131.630566 Eh
Sum of electronic and thermal Free Energies -131.666603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7862 0.0000 0.3876 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6297 -34.9631 -35.1248 0.0000 -0.8252 0.0000

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