GENERAL INFO

Title: 000194363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N3O9P
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: -1879.70220601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6361 6.3385 6.4078 13.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4126 -188.4753 -195.1689 -11.8050 -4.6295 -12.1101

JOB |

Energies

Energy Value Units
SCF Done: -1879.70219137 Eh
Zero-point correction 0.395770 Eh
Thermal correction to Energy 0.427427 Eh
Thermal correction to Enthalpy 0.428371 Eh
Thermal correction to Gibbs Free Energy 0.332426 Eh
Sum of electronic and zero-point Energies -1879.306421 Eh
Sum of electronic and thermal Energies -1879.274764 Eh
Sum of electronic and thermal Enthalpies -1879.273820 Eh
Sum of electronic and thermal Free Energies -1879.369766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7365 3.6208 -4.3613 13.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9496 -182.2582 -193.4865 12.5803 -6.7676 6.7563

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