GENERAL INFO

Title: 000156554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -364.771070622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7774 -1.8459 1.1416 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5368 -71.3348 -73.3116 7.9555 -2.5926 1.2156

JOB |

Energies

Energy Value Units
SCF Done: -364.771114927 Eh
Zero-point correction 0.212868 Eh
Thermal correction to Energy 0.226016 Eh
Thermal correction to Enthalpy 0.226960 Eh
Thermal correction to Gibbs Free Energy 0.170778 Eh
Sum of electronic and zero-point Energies -364.558247 Eh
Sum of electronic and thermal Energies -364.545099 Eh
Sum of electronic and thermal Enthalpies -364.544155 Eh
Sum of electronic and thermal Free Energies -364.600337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0670 2.0299 0.2365 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4401 -68.3939 -72.0319 6.4249 -1.0439 -1.1883

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