GENERAL INFO

Title: 000126691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Br 1 N 5 O 12 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: -2640.83840997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0275 1.9442 2.3404 11.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5720 -257.7096 -220.7000 1.8282 6.2849 -3.1409

JOB |

Energies

Energy Value Units
SCF Done: -2640.83820829 Eh
Zero-point correction 0.324992 Eh
Thermal correction to Energy 0.356466 Eh
Thermal correction to Enthalpy 0.357410 Eh
Thermal correction to Gibbs Free Energy 0.260953 Eh
Sum of electronic and zero-point Energies -2640.513216 Eh
Sum of electronic and thermal Energies -2640.481743 Eh
Sum of electronic and thermal Enthalpies -2640.480798 Eh
Sum of electronic and thermal Free Energies -2640.577256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1786 -0.1675 -2.4298 11.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8173 -255.1146 -221.5558 -9.5699 5.1464 4.0835

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