GENERAL INFO

Title: 000000711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 4 O 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1896.96220541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7042 -3.1776 0.5003 7.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5880 -191.4599 -183.1963 10.2334 24.1297 -1.2225

JOB |

Energies

Energy Value Units
SCF Done: -1896.96220260 Eh
Zero-point correction 0.407800 Eh
Thermal correction to Energy 0.440116 Eh
Thermal correction to Enthalpy 0.441060 Eh
Thermal correction to Gibbs Free Energy 0.341221 Eh
Sum of electronic and zero-point Energies -1896.554403 Eh
Sum of electronic and thermal Energies -1896.522087 Eh
Sum of electronic and thermal Enthalpies -1896.521143 Eh
Sum of electronic and thermal Free Energies -1896.620981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8851 4.2693 -1.5560 7.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1764 -200.3949 -182.6317 -24.4187 -17.8945 -2.1505

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