GENERAL INFO

Title: 000108861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85707
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: -2539.75969224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 0.7180 -3.8541 3.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6101 -220.4101 -195.7123 10.0566 -13.1025 -17.7732

JOB |

Energies

Energy Value Units
SCF Done: -2539.75954294 Eh
Zero-point correction 0.332468 Eh
Thermal correction to Energy 0.365279 Eh
Thermal correction to Enthalpy 0.366223 Eh
Thermal correction to Gibbs Free Energy 0.266626 Eh
Sum of electronic and zero-point Energies -2539.427075 Eh
Sum of electronic and thermal Energies -2539.394264 Eh
Sum of electronic and thermal Enthalpies -2539.393320 Eh
Sum of electronic and thermal Free Energies -2539.492916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5701 1.0129 3.7443 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7782 -213.2070 -203.0428 -17.6401 -10.0684 18.1985

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