GENERAL INFO

Title: 000191638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Br 1 N 3 O 13 P 2
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: -2495.61259006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9769 4.9215 3.8397 7.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1817 -240.7582 -242.4999 -15.4034 -7.4792 5.7097

JOB |

Energies

Energy Value Units
SCF Done: -2495.61260041 Eh
Zero-point correction 0.387310 Eh
Thermal correction to Energy 0.422679 Eh
Thermal correction to Enthalpy 0.423623 Eh
Thermal correction to Gibbs Free Energy 0.315674 Eh
Sum of electronic and zero-point Energies -2495.225291 Eh
Sum of electronic and thermal Energies -2495.189921 Eh
Sum of electronic and thermal Enthalpies -2495.188977 Eh
Sum of electronic and thermal Free Energies -2495.296926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 4.2230 6.0295 7.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6602 -252.8737 -247.6670 -3.0829 -10.3057 -4.0845

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