GENERAL INFO

Title: 000122089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -2626.46381091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6533 1.5655 -2.8972 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0142 -240.1072 -204.6504 12.1640 19.2447 0.6263

JOB |

Energies

Energy Value Units
SCF Done: -2626.46382585 Eh
Zero-point correction 0.303459 Eh
Thermal correction to Energy 0.338153 Eh
Thermal correction to Enthalpy 0.339097 Eh
Thermal correction to Gibbs Free Energy 0.233286 Eh
Sum of electronic and zero-point Energies -2626.160367 Eh
Sum of electronic and thermal Energies -2626.125673 Eh
Sum of electronic and thermal Enthalpies -2626.124729 Eh
Sum of electronic and thermal Free Energies -2626.230540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5998 3.0720 1.9444 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9696 -231.7077 -202.3591 2.9521 17.7557 2.7637

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