GENERAL INFO

Title: 000122301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Br 1 N 2 O 15 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: -2624.32169789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1011 1.6700 -1.7477 5.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7764 -212.0811 -235.2868 16.3265 13.3876 -9.6943

JOB |

Energies

Energy Value Units
SCF Done: -2624.32154270 Eh
Zero-point correction 0.274720 Eh
Thermal correction to Energy 0.307552 Eh
Thermal correction to Enthalpy 0.308496 Eh
Thermal correction to Gibbs Free Energy 0.209239 Eh
Sum of electronic and zero-point Energies -2624.046822 Eh
Sum of electronic and thermal Energies -2624.013991 Eh
Sum of electronic and thermal Enthalpies -2624.013047 Eh
Sum of electronic and thermal Free Energies -2624.112304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3050 -3.3627 3.1065 5.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4494 -209.1925 -196.9024 -5.6947 -14.9086 -13.8319

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