GENERAL INFO

Title: 000189555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 1 O 5 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: -1047.54010655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5687 0.1564 0.5175 0.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7083 -78.7976 -101.3997 0.0638 5.8193 6.4788

JOB |

Energies

Energy Value Units
SCF Done: -1047.54010671 Eh
Zero-point correction 0.238421 Eh
Thermal correction to Energy 0.256639 Eh
Thermal correction to Enthalpy 0.257583 Eh
Thermal correction to Gibbs Free Energy 0.190337 Eh
Sum of electronic and zero-point Energies -1047.301685 Eh
Sum of electronic and thermal Energies -1047.283468 Eh
Sum of electronic and thermal Enthalpies -1047.282524 Eh
Sum of electronic and thermal Free Energies -1047.349770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5760 0.0856 0.5264 0.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4802 -78.9861 -101.1843 1.1600 6.8546 5.8203

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