GENERAL INFO

Title: 000102536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81962
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: -327.982910455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8811 -2.2338 0.8725 3.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3600 -74.5140 -67.4452 -5.5734 0.9322 1.5672

JOB |

Energies

Energy Value Units
SCF Done: -327.982962554 Eh
Zero-point correction 0.232355 Eh
Thermal correction to Energy 0.244825 Eh
Thermal correction to Enthalpy 0.245770 Eh
Thermal correction to Gibbs Free Energy 0.191780 Eh
Sum of electronic and zero-point Energies -327.750607 Eh
Sum of electronic and thermal Energies -327.738137 Eh
Sum of electronic and thermal Enthalpies -327.737193 Eh
Sum of electronic and thermal Free Energies -327.791182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5931 1.4541 0.6709 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0650 -69.1811 -67.1693 -3.5658 -0.1596 -0.3641

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