GENERAL INFO

Title: 000164414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 13 P 3
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: -2539.78575277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6360 -1.5677 -3.5755 4.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9603 -199.3579 -191.3740 25.2815 -11.0917 29.9241

JOB |

Energies

Energy Value Units
SCF Done: -2539.78556704 Eh
Zero-point correction 0.333310 Eh
Thermal correction to Energy 0.365264 Eh
Thermal correction to Enthalpy 0.366208 Eh
Thermal correction to Gibbs Free Energy 0.269645 Eh
Sum of electronic and zero-point Energies -2539.452257 Eh
Sum of electronic and thermal Energies -2539.420303 Eh
Sum of electronic and thermal Enthalpies -2539.419359 Eh
Sum of electronic and thermal Free Energies -2539.515922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7979 4.0278 1.6536 4.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3264 -192.6383 -180.1476 -6.2601 21.3325 18.6695

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