GENERAL INFO

Title: 000195171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1233.67962510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3831 -0.8519 -1.0298 3.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2165 -106.7785 -97.8521 -21.1023 0.0484 13.9037

JOB |

Energies

Energy Value Units
SCF Done: -1233.67963578 Eh
Zero-point correction 0.224000 Eh
Thermal correction to Energy 0.242802 Eh
Thermal correction to Enthalpy 0.243746 Eh
Thermal correction to Gibbs Free Energy 0.176160 Eh
Sum of electronic and zero-point Energies -1233.455636 Eh
Sum of electronic and thermal Energies -1233.436834 Eh
Sum of electronic and thermal Enthalpies -1233.435889 Eh
Sum of electronic and thermal Free Energies -1233.503476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2551 -0.3486 -1.5849 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2366 -108.8596 -93.3064 -21.5962 -6.2293 8.7100

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