GENERAL INFO

Title: 000002772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2276.37974143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7574 -13.6884 -1.5642 15.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4753 -104.9119 -153.7031 -2.6407 34.5482 -32.5442

JOB |

Energies

Energy Value Units
SCF Done: -2276.37956792 Eh
Zero-point correction 0.446423 Eh
Thermal correction to Energy 0.479138 Eh
Thermal correction to Enthalpy 0.480083 Eh
Thermal correction to Gibbs Free Energy 0.383530 Eh
Sum of electronic and zero-point Energies -2275.933145 Eh
Sum of electronic and thermal Energies -2275.900430 Eh
Sum of electronic and thermal Enthalpies -2275.899485 Eh
Sum of electronic and thermal Free Energies -2275.996038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2211 2.2006 -1.8639 16.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6735 -110.2213 -193.7381 -33.2264 -5.3079 -30.6668

Report data Creative Commons License
This HTML file Creative Commons License