GENERAL INFO

Title: 000194466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 O 6 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: -1235.65531903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9629 -4.8285 -1.2000 7.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3880 -113.0028 -115.1846 -6.8514 0.2201 -9.2447

JOB |

Energies

Energy Value Units
SCF Done: -1235.65533299 Eh
Zero-point correction 0.237348 Eh
Thermal correction to Energy 0.256813 Eh
Thermal correction to Enthalpy 0.257758 Eh
Thermal correction to Gibbs Free Energy 0.189349 Eh
Sum of electronic and zero-point Energies -1235.417985 Eh
Sum of electronic and thermal Energies -1235.398520 Eh
Sum of electronic and thermal Enthalpies -1235.397575 Eh
Sum of electronic and thermal Free Energies -1235.465984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2390 -4.1366 -2.0644 7.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6253 -109.4930 -119.6848 -6.6406 0.8662 -9.0614

Report data Creative Commons License
This HTML file Creative Commons License