GENERAL INFO

Title: 000138332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -327.983843976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6228 1.6286 -0.6027 3.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8356 -68.7343 -67.9847 -5.5788 2.1983 0.1844

JOB |

Energies

Energy Value Units
SCF Done: -327.983837970 Eh
Zero-point correction 0.231567 Eh
Thermal correction to Energy 0.244119 Eh
Thermal correction to Enthalpy 0.245063 Eh
Thermal correction to Gibbs Free Energy 0.190813 Eh
Sum of electronic and zero-point Energies -327.752270 Eh
Sum of electronic and thermal Energies -327.739719 Eh
Sum of electronic and thermal Enthalpies -327.738775 Eh
Sum of electronic and thermal Free Energies -327.793025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7848 1.4419 -0.2439 3.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8248 -67.2523 -67.8834 -2.4317 0.4565 -0.2711

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