GENERAL INFO

Title: 000151283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1350.29058042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4063 -0.9832 -2.9770 5.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6086 -114.5783 -123.7655 7.5755 -1.5210 4.1822

JOB |

Energies

Energy Value Units
SCF Done: -1350.29052939 Eh
Zero-point correction 0.283673 Eh
Thermal correction to Energy 0.306481 Eh
Thermal correction to Enthalpy 0.307425 Eh
Thermal correction to Gibbs Free Energy 0.230021 Eh
Sum of electronic and zero-point Energies -1350.006857 Eh
Sum of electronic and thermal Energies -1349.984048 Eh
Sum of electronic and thermal Enthalpies -1349.983104 Eh
Sum of electronic and thermal Free Energies -1350.060509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5972 -0.7589 -2.7467 5.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4051 -114.2266 -124.0503 7.1927 -1.7877 4.0721

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