GENERAL INFO

Title: 000043940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29036
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: -380.007460306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8533 0.7354 0.7779 3.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6812 -91.1351 -87.8087 1.9543 3.1246 0.6193

JOB |

Energies

Energy Value Units
SCF Done: -380.007457904 Eh
Zero-point correction 0.250179 Eh
Thermal correction to Energy 0.265530 Eh
Thermal correction to Enthalpy 0.266474 Eh
Thermal correction to Gibbs Free Energy 0.201824 Eh
Sum of electronic and zero-point Energies -379.757279 Eh
Sum of electronic and thermal Energies -379.741928 Eh
Sum of electronic and thermal Enthalpies -379.740984 Eh
Sum of electronic and thermal Free Energies -379.805634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8565 -0.7856 0.7143 3.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1574 -90.8563 -87.8480 0.3690 -1.5117 -0.9379

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