GENERAL INFO

Title: 000075906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -248.253582408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2689 0.8833 0.2662 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3376 -53.6592 -52.7459 -1.3913 -0.7440 1.3739

JOB |

Energies

Energy Value Units
SCF Done: -248.253560377 Eh
Zero-point correction 0.153364 Eh
Thermal correction to Energy 0.162623 Eh
Thermal correction to Enthalpy 0.163568 Eh
Thermal correction to Gibbs Free Energy 0.116665 Eh
Sum of electronic and zero-point Energies -248.100197 Eh
Sum of electronic and thermal Energies -248.090937 Eh
Sum of electronic and thermal Enthalpies -248.089993 Eh
Sum of electronic and thermal Free Energies -248.136895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3006 0.8376 0.0730 2.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9276 -52.8414 -53.3801 0.3444 -0.2935 1.4594

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