GENERAL INFO

Title: 000279280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19Br
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: -481.400814785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0486 -1.1097 0.5455 3.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1028 -90.0895 -88.7335 4.9936 -0.6115 0.1523

JOB |

Energies

Energy Value Units
SCF Done: -481.400890976 Eh
Zero-point correction 0.281737 Eh
Thermal correction to Energy 0.294130 Eh
Thermal correction to Enthalpy 0.295075 Eh
Thermal correction to Gibbs Free Energy 0.243010 Eh
Sum of electronic and zero-point Energies -481.119154 Eh
Sum of electronic and thermal Energies -481.106760 Eh
Sum of electronic and thermal Enthalpies -481.105816 Eh
Sum of electronic and thermal Free Energies -481.157881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1546 0.8186 -0.4492 3.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4656 -89.0124 -88.7136 -2.2256 -0.2279 -0.0455

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