GENERAL INFO

Title: 000195367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 1 O 7 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: -1234.71209563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6196 -0.2094 3.9125 5.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2757 -104.4762 -114.4605 -0.3658 -13.0399 -2.5853

JOB |

Energies

Energy Value Units
SCF Done: -1234.71224086 Eh
Zero-point correction 0.232051 Eh
Thermal correction to Energy 0.250090 Eh
Thermal correction to Enthalpy 0.251034 Eh
Thermal correction to Gibbs Free Energy 0.186391 Eh
Sum of electronic and zero-point Energies -1234.480190 Eh
Sum of electronic and thermal Energies -1234.462151 Eh
Sum of electronic and thermal Enthalpies -1234.461207 Eh
Sum of electronic and thermal Free Energies -1234.525850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6244 0.7866 3.8337 5.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4395 -105.5068 -113.4058 -1.3140 -11.3436 -5.6468

Report data Creative Commons License
This HTML file Creative Commons License