GENERAL INFO

Title: 000001914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 N 5 O 10 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: -2109.47365202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3846 2.1431 2.5120 6.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4993 -177.4343 -192.6460 5.0635 16.2979 -0.5298

JOB |

Energies

Energy Value Units
SCF Done: -2109.47367174 Eh
Zero-point correction 0.277801 Eh
Thermal correction to Energy 0.306496 Eh
Thermal correction to Enthalpy 0.307440 Eh
Thermal correction to Gibbs Free Energy 0.215331 Eh
Sum of electronic and zero-point Energies -2109.195871 Eh
Sum of electronic and thermal Energies -2109.167175 Eh
Sum of electronic and thermal Enthalpies -2109.166231 Eh
Sum of electronic and thermal Free Energies -2109.258341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1179 3.0805 2.0549 6.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7394 -177.9604 -191.6072 11.5934 14.7117 -3.6366

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