GENERAL INFO

Title: 000129443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -2601.59131666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0497 -1.0937 1.9592 7.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8982 -191.5633 -227.2731 -7.9693 10.2005 -1.0605

JOB |

Energies

Energy Value Units
SCF Done: -2601.59110339 Eh
Zero-point correction 0.296243 Eh
Thermal correction to Energy 0.327894 Eh
Thermal correction to Enthalpy 0.328838 Eh
Thermal correction to Gibbs Free Energy 0.231567 Eh
Sum of electronic and zero-point Energies -2601.294861 Eh
Sum of electronic and thermal Energies -2601.263209 Eh
Sum of electronic and thermal Enthalpies -2601.262265 Eh
Sum of electronic and thermal Free Energies -2601.359536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8475 1.5620 -2.3396 7.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0680 -195.8218 -219.9249 15.3767 -8.4854 9.2437

Report data Creative Commons License
This HTML file Creative Commons License