GENERAL INFO

Title: 000226443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26NO6P
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: -1547.24110265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0195 6.0513 2.5903 8.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3924 -169.6670 -164.4180 10.3321 13.1777 -12.6428

JOB |

Energies

Energy Value Units
SCF Done: -1547.24107498 Eh
Zero-point correction 0.422500 Eh
Thermal correction to Energy 0.448229 Eh
Thermal correction to Enthalpy 0.449173 Eh
Thermal correction to Gibbs Free Energy 0.365650 Eh
Sum of electronic and zero-point Energies -1546.818575 Eh
Sum of electronic and thermal Energies -1546.792846 Eh
Sum of electronic and thermal Enthalpies -1546.791902 Eh
Sum of electronic and thermal Free Energies -1546.875425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5440 6.8669 0.8542 8.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1513 -176.9672 -157.9055 10.8751 7.6690 -7.9926

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