GENERAL INFO

Title: 000107831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 1 O 5 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: -1085.56878162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8560 0.9138 -1.1008 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0535 -91.8431 -93.7997 -3.1608 -6.1725 10.3230

JOB |

Energies

Energy Value Units
SCF Done: -1085.56880980 Eh
Zero-point correction 0.241668 Eh
Thermal correction to Energy 0.261350 Eh
Thermal correction to Enthalpy 0.262294 Eh
Thermal correction to Gibbs Free Energy 0.191944 Eh
Sum of electronic and zero-point Energies -1085.327142 Eh
Sum of electronic and thermal Energies -1085.307460 Eh
Sum of electronic and thermal Enthalpies -1085.306516 Eh
Sum of electronic and thermal Free Energies -1085.376865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0351 0.4788 1.2167 1.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6662 -91.6811 -96.7753 5.3863 -8.2406 -7.8542

Report data Creative Commons License
This HTML file Creative Commons License