GENERAL INFO

Title: 000122763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 4 O 9 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: -2126.09523403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8703 5.1525 -7.1367 13.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3994 -89.9879 -185.8019 14.7361 7.7811 3.8513

JOB |

Energies

Energy Value Units
SCF Done: -2126.09538570 Eh
Zero-point correction 0.439393 Eh
Thermal correction to Energy 0.471394 Eh
Thermal correction to Enthalpy 0.472339 Eh
Thermal correction to Gibbs Free Energy 0.376611 Eh
Sum of electronic and zero-point Energies -2125.655993 Eh
Sum of electronic and thermal Energies -2125.623991 Eh
Sum of electronic and thermal Enthalpies -2125.623047 Eh
Sum of electronic and thermal Free Energies -2125.718774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4673 5.9658 4.3120 13.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3763 -96.5726 -188.9847 -20.7784 -4.5953 3.9479

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