GENERAL INFO

Title: 000240694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19BrNO4P
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: -1215.88158398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5305 -0.4881 -0.6905 2.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3447 -128.1996 -142.7673 -1.7344 -8.5651 5.5242

JOB |

Energies

Energy Value Units
SCF Done: -1215.88154911 Eh
Zero-point correction 0.303982 Eh
Thermal correction to Energy 0.325807 Eh
Thermal correction to Enthalpy 0.326751 Eh
Thermal correction to Gibbs Free Energy 0.249956 Eh
Sum of electronic and zero-point Energies -1215.577567 Eh
Sum of electronic and thermal Energies -1215.555742 Eh
Sum of electronic and thermal Enthalpies -1215.554798 Eh
Sum of electronic and thermal Free Energies -1215.631593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5584 0.0828 -0.7545 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1377 -128.1303 -143.3080 -3.5474 9.6491 -0.5021

Report data Creative Commons License
This HTML file Creative Commons License