GENERAL INFO

Title: 000145729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1969.20693142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4578 0.3465 -5.2014 5.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2629 -156.8497 -163.6283 11.1111 16.1530 -11.6588

JOB |

Energies

Energy Value Units
SCF Done: -1969.20667167 Eh
Zero-point correction 0.259481 Eh
Thermal correction to Energy 0.283810 Eh
Thermal correction to Enthalpy 0.284754 Eh
Thermal correction to Gibbs Free Energy 0.206557 Eh
Sum of electronic and zero-point Energies -1968.947191 Eh
Sum of electronic and thermal Energies -1968.922862 Eh
Sum of electronic and thermal Enthalpies -1968.921918 Eh
Sum of electronic and thermal Free Energies -1969.000115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0786 1.8115 -4.5241 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5384 -171.9202 -154.8814 9.7856 -7.9079 13.7596

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