GENERAL INFO

Title: 000216287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14BrNO
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: -417.987339136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5921 -0.4523 -0.9148 1.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6658 -68.4870 -79.0673 2.8662 -7.4646 -3.0627

JOB |

Energies

Energy Value Units
SCF Done: -417.987355483 Eh
Zero-point correction 0.202076 Eh
Thermal correction to Energy 0.214863 Eh
Thermal correction to Enthalpy 0.215807 Eh
Thermal correction to Gibbs Free Energy 0.162971 Eh
Sum of electronic and zero-point Energies -417.785280 Eh
Sum of electronic and thermal Energies -417.772492 Eh
Sum of electronic and thermal Enthalpies -417.771548 Eh
Sum of electronic and thermal Free Energies -417.824384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5326 -0.5828 -0.8766 1.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0081 -62.0133 -72.2246 -4.9314 4.9533 0.2195

Report data Creative Commons License
This HTML file Creative Commons License