GENERAL INFO

Title: 000117556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 1 O 6 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: -1160.63269239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3464 -1.9652 1.9037 3.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5315 -95.5884 -106.9457 -11.6989 -9.5787 -8.7325

JOB |

Energies

Energy Value Units
SCF Done: -1160.63257216 Eh
Zero-point correction 0.244007 Eh
Thermal correction to Energy 0.265608 Eh
Thermal correction to Enthalpy 0.266552 Eh
Thermal correction to Gibbs Free Energy 0.190231 Eh
Sum of electronic and zero-point Energies -1160.388566 Eh
Sum of electronic and thermal Energies -1160.366964 Eh
Sum of electronic and thermal Enthalpies -1160.366020 Eh
Sum of electronic and thermal Free Energies -1160.442342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5113 -1.3063 2.2298 3.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5374 -101.7063 -102.8518 -13.7511 -3.5594 -10.7756

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