GENERAL INFO

Title: 000105406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 N 1 O 6 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: -1622.58519777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8154 -1.5957 0.6154 3.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2394 -137.7524 -136.3772 -5.6225 -10.9963 -7.3360

JOB |

Energies

Energy Value Units
SCF Done: -1622.58517332 Eh
Zero-point correction 0.385622 Eh
Thermal correction to Energy 0.414184 Eh
Thermal correction to Enthalpy 0.415128 Eh
Thermal correction to Gibbs Free Energy 0.321972 Eh
Sum of electronic and zero-point Energies -1622.199551 Eh
Sum of electronic and thermal Energies -1622.170990 Eh
Sum of electronic and thermal Enthalpies -1622.170046 Eh
Sum of electronic and thermal Free Energies -1622.263201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8643 -1.4686 -0.7030 3.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8171 -130.0525 -143.4084 4.3469 -12.6053 0.4063

Report data Creative Commons License
This HTML file Creative Commons License