GENERAL INFO

Title: 000065267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Br 1 N 2 O 14 P 3
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: -2549.17831864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4510 -7.6816 -0.8536 10.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8181 -181.1728 -232.2392 14.4140 -14.4093 14.3330

JOB |

Energies

Energy Value Units
SCF Done: -2549.17827002 Eh
Zero-point correction 0.271826 Eh
Thermal correction to Energy 0.303556 Eh
Thermal correction to Enthalpy 0.304500 Eh
Thermal correction to Gibbs Free Energy 0.205097 Eh
Sum of electronic and zero-point Energies -2548.906444 Eh
Sum of electronic and thermal Energies -2548.874714 Eh
Sum of electronic and thermal Enthalpies -2548.873770 Eh
Sum of electronic and thermal Free Energies -2548.973173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2079 7.4481 -5.9628 10.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9808 -195.1873 -202.1427 12.6540 16.2707 -27.6773

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