GENERAL INFO

Title: 000000687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8904
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: -1969.19767777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3887 1.5968 -2.0610 4.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0743 -154.9363 -164.5599 -5.5521 -26.6283 6.5139

JOB |

Energies

Energy Value Units
SCF Done: -1969.19756303 Eh
Zero-point correction 0.260096 Eh
Thermal correction to Energy 0.285026 Eh
Thermal correction to Enthalpy 0.285970 Eh
Thermal correction to Gibbs Free Energy 0.202507 Eh
Sum of electronic and zero-point Energies -1968.937467 Eh
Sum of electronic and thermal Energies -1968.912537 Eh
Sum of electronic and thermal Enthalpies -1968.911593 Eh
Sum of electronic and thermal Free Energies -1968.995056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6003 1.0287 2.0640 4.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8725 -153.1887 -163.5056 12.9993 -17.9927 -4.5901

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