GENERAL INFO

Title: 000020677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -380.014359294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -2.2636 -0.0802 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2806 -88.6691 -87.9246 -0.0134 0.1758 -0.0428

JOB |

Energies

Energy Value Units
SCF Done: -380.014376433 Eh
Zero-point correction 0.251779 Eh
Thermal correction to Energy 0.266803 Eh
Thermal correction to Enthalpy 0.267747 Eh
Thermal correction to Gibbs Free Energy 0.204860 Eh
Sum of electronic and zero-point Energies -379.762597 Eh
Sum of electronic and thermal Energies -379.747573 Eh
Sum of electronic and thermal Enthalpies -379.746629 Eh
Sum of electronic and thermal Free Energies -379.809517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 2.2650 -0.0010 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2812 -87.6565 -87.9220 0.0052 -0.0083 -0.0074

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