GENERAL INFO

Title: 000121776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92263
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: -249.482021102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5386 1.6353 -0.5739 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2383 -55.5411 -55.1113 -3.5524 1.4881 0.2357

JOB |

Energies

Energy Value Units
SCF Done: -249.482064857 Eh
Zero-point correction 0.176019 Eh
Thermal correction to Energy 0.185704 Eh
Thermal correction to Enthalpy 0.186648 Eh
Thermal correction to Gibbs Free Energy 0.140362 Eh
Sum of electronic and zero-point Energies -249.306046 Eh
Sum of electronic and thermal Energies -249.296361 Eh
Sum of electronic and thermal Enthalpies -249.295417 Eh
Sum of electronic and thermal Free Energies -249.341703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8250 1.1912 -0.2162 3.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2018 -54.0635 -54.9789 -0.6761 0.3055 -0.1799

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