GENERAL INFO

Title: 000108293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Br 1 N 4 O 2 P 1
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: -1227.74448770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 0.3121 5.2565 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0411 -136.1435 -137.8508 0.3639 11.0188 -0.9832

JOB |

Energies

Energy Value Units
SCF Done: -1227.74443979 Eh
Zero-point correction 0.277040 Eh
Thermal correction to Energy 0.299386 Eh
Thermal correction to Enthalpy 0.300330 Eh
Thermal correction to Gibbs Free Energy 0.219670 Eh
Sum of electronic and zero-point Energies -1227.467400 Eh
Sum of electronic and thermal Energies -1227.445054 Eh
Sum of electronic and thermal Enthalpies -1227.444110 Eh
Sum of electronic and thermal Free Energies -1227.524770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0223 -0.5938 5.2116 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4938 -135.7880 -136.9744 -0.7505 5.4827 -0.9717

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