GENERAL INFO

Title: 000271199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrNO5P
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: -1250.56464305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6865 2.6739 5.9574 7.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7414 -135.5139 -132.7295 19.8539 -1.6915 -13.8709

JOB |

Energies

Energy Value Units
SCF Done: -1250.56469695 Eh
Zero-point correction 0.259625 Eh
Thermal correction to Energy 0.280709 Eh
Thermal correction to Enthalpy 0.281654 Eh
Thermal correction to Gibbs Free Energy 0.206882 Eh
Sum of electronic and zero-point Energies -1250.305072 Eh
Sum of electronic and thermal Energies -1250.283988 Eh
Sum of electronic and thermal Enthalpies -1250.283043 Eh
Sum of electronic and thermal Free Energies -1250.357815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3499 -2.1411 6.3047 7.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2692 -128.1975 -136.3223 20.2319 -7.3359 14.0544

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