GENERAL INFO

Title: 000128551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 1 O 7 P 2
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: -1501.49981153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0715 2.4764 -0.6686 2.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9782 -117.9832 -122.9197 -4.4770 1.7805 -2.1147

JOB |

Energies

Energy Value Units
SCF Done: -1501.49970375 Eh
Zero-point correction 0.248618 Eh
Thermal correction to Energy 0.270259 Eh
Thermal correction to Enthalpy 0.271203 Eh
Thermal correction to Gibbs Free Energy 0.197319 Eh
Sum of electronic and zero-point Energies -1501.251086 Eh
Sum of electronic and thermal Energies -1501.229445 Eh
Sum of electronic and thermal Enthalpies -1501.228500 Eh
Sum of electronic and thermal Free Energies -1501.302385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9928 -2.5569 0.4523 2.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4629 -117.4234 -122.8057 3.6119 -4.2303 -1.7812

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