GENERAL INFO

Title: 000126429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 8 P 1
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: -1715.04095971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7006 5.1128 13.7774 18.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3188 -129.5309 -134.7832 -13.4597 8.3513 23.2355

JOB |

Energies

Energy Value Units
SCF Done: -1715.04079520 Eh
Zero-point correction 0.447786 Eh
Thermal correction to Energy 0.480013 Eh
Thermal correction to Enthalpy 0.480957 Eh
Thermal correction to Gibbs Free Energy 0.376243 Eh
Sum of electronic and zero-point Energies -1714.593010 Eh
Sum of electronic and thermal Energies -1714.560782 Eh
Sum of electronic and thermal Enthalpies -1714.559838 Eh
Sum of electronic and thermal Free Energies -1714.664552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2371 -8.6013 14.3075 17.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8494 -128.1262 -145.2664 10.8554 -25.7547 -11.1778

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