GENERAL INFO

Title: 000136934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Br 2
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: -377.567601905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7219 0.0001 0.0006 3.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8984 -84.6769 -85.8023 -0.0004 -0.0021 0.3004

JOB |

Energies

Energy Value Units
SCF Done: -377.567588863 Eh
Zero-point correction 0.208613 Eh
Thermal correction to Energy 0.220378 Eh
Thermal correction to Enthalpy 0.221322 Eh
Thermal correction to Gibbs Free Energy 0.169435 Eh
Sum of electronic and zero-point Energies -377.358976 Eh
Sum of electronic and thermal Energies -377.347211 Eh
Sum of electronic and thermal Enthalpies -377.346267 Eh
Sum of electronic and thermal Free Energies -377.398154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7210 0.0000 0.0001 3.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7533 -85.1606 -85.3176 0.0001 0.0001 0.6327

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