GENERAL INFO

Title: 000077432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -249.476537498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6638 -0.0392 -0.7712 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8516 -54.5431 -54.5760 -2.1131 -0.9881 -1.0041

JOB |

Energies

Energy Value Units
SCF Done: -249.476522839 Eh
Zero-point correction 0.176681 Eh
Thermal correction to Energy 0.186256 Eh
Thermal correction to Enthalpy 0.187200 Eh
Thermal correction to Gibbs Free Energy 0.140524 Eh
Sum of electronic and zero-point Energies -249.299841 Eh
Sum of electronic and thermal Energies -249.290267 Eh
Sum of electronic and thermal Enthalpies -249.289322 Eh
Sum of electronic and thermal Free Energies -249.335999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6762 -0.3866 0.6176 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3706 -54.1821 -54.3486 0.9031 -0.1506 -0.7789

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