GENERAL INFO

Title: 000070270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -325.577395895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8220 1.1684 -1.9302 3.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8019 -64.7143 -66.1672 -4.1431 5.6655 1.8616

JOB |

Energies

Energy Value Units
SCF Done: -325.577410524 Eh
Zero-point correction 0.190444 Eh
Thermal correction to Energy 0.199971 Eh
Thermal correction to Enthalpy 0.200916 Eh
Thermal correction to Gibbs Free Energy 0.153528 Eh
Sum of electronic and zero-point Energies -325.386967 Eh
Sum of electronic and thermal Energies -325.377439 Eh
Sum of electronic and thermal Enthalpies -325.376495 Eh
Sum of electronic and thermal Free Energies -325.423882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2370 1.0299 1.2312 3.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0302 -63.6478 -63.8418 2.4116 2.0890 -0.3004

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