GENERAL INFO

Title: 000127874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 1 O 7 P 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1614.87885423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0078 -1.2375 -0.9512 7.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8025 -93.8833 -136.9470 4.2319 -4.4202 -3.4763

JOB |

Energies

Energy Value Units
SCF Done: -1614.87885680 Eh
Zero-point correction 0.258539 Eh
Thermal correction to Energy 0.280746 Eh
Thermal correction to Enthalpy 0.281690 Eh
Thermal correction to Gibbs Free Energy 0.207099 Eh
Sum of electronic and zero-point Energies -1614.620318 Eh
Sum of electronic and thermal Energies -1614.598111 Eh
Sum of electronic and thermal Enthalpies -1614.597166 Eh
Sum of electronic and thermal Free Energies -1614.671757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2539 -2.4192 -0.6636 8.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2405 -93.6706 -136.9574 -1.3761 -1.3896 -4.1376

Report data Creative Commons License
This HTML file Creative Commons License