GENERAL INFO

Title: 000128934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -1278.40923992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6567 -11.4416 6.5935 13.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7047 -114.3423 -133.9150 -32.6433 18.0114 14.7758

JOB |

Energies

Energy Value Units
SCF Done: -1278.40922600 Eh
Zero-point correction 0.333188 Eh
Thermal correction to Energy 0.356113 Eh
Thermal correction to Enthalpy 0.357057 Eh
Thermal correction to Gibbs Free Energy 0.280356 Eh
Sum of electronic and zero-point Energies -1278.076038 Eh
Sum of electronic and thermal Energies -1278.053113 Eh
Sum of electronic and thermal Enthalpies -1278.052169 Eh
Sum of electronic and thermal Free Energies -1278.128870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8087 -12.9308 2.6339 13.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9021 -126.7535 -121.6597 -30.9148 5.2198 14.5994

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