GENERAL INFO

Title: 000150973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Br 1 N 2 O 9 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: -1489.90450807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4891 1.6211 3.5670 3.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6216 -165.6452 -146.8298 -5.4244 18.3199 -0.7790

JOB |

Energies

Energy Value Units
SCF Done: -1489.90458331 Eh
Zero-point correction 0.230814 Eh
Thermal correction to Energy 0.253191 Eh
Thermal correction to Enthalpy 0.254135 Eh
Thermal correction to Gibbs Free Energy 0.177775 Eh
Sum of electronic and zero-point Energies -1489.673770 Eh
Sum of electronic and thermal Energies -1489.651393 Eh
Sum of electronic and thermal Enthalpies -1489.650448 Eh
Sum of electronic and thermal Free Energies -1489.726809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8282 -0.2526 3.4905 3.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6347 -152.6113 -146.2864 7.0875 0.5401 17.6777

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