GENERAL INFO

Title: 000214162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrN3O2P
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: -1095.16387373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2870 -2.0102 -2.8050 3.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7307 -107.8088 -134.7702 -3.2606 -6.2523 -3.1148

JOB |

Energies

Energy Value Units
SCF Done: -1095.16383484 Eh
Zero-point correction 0.227714 Eh
Thermal correction to Energy 0.246338 Eh
Thermal correction to Enthalpy 0.247282 Eh
Thermal correction to Gibbs Free Energy 0.177336 Eh
Sum of electronic and zero-point Energies -1094.936120 Eh
Sum of electronic and thermal Energies -1094.917497 Eh
Sum of electronic and thermal Enthalpies -1094.916553 Eh
Sum of electronic and thermal Free Energies -1094.986499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1742 2.0801 -2.8037 3.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3776 -108.5547 -133.9582 -5.2575 9.4342 4.1326

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