GENERAL INFO

Title: 000016738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1196.28608548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3510 -2.9966 -3.6967 7.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6470 -98.1369 -107.7232 2.8494 -12.2653 -4.2366

JOB |

Energies

Energy Value Units
SCF Done: -1196.28604026 Eh
Zero-point correction 0.208151 Eh
Thermal correction to Energy 0.227210 Eh
Thermal correction to Enthalpy 0.228154 Eh
Thermal correction to Gibbs Free Energy 0.156535 Eh
Sum of electronic and zero-point Energies -1196.077889 Eh
Sum of electronic and thermal Energies -1196.058830 Eh
Sum of electronic and thermal Enthalpies -1196.057886 Eh
Sum of electronic and thermal Free Energies -1196.129505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4677 3.4280 3.1014 7.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8625 -99.2016 -106.6173 -1.6603 11.9120 -5.3598

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