GENERAL INFO

Title: 000062246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 1 O 12 P 3
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: -2218.96828547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1176 0.0592 3.5319 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0186 -175.5767 -133.9708 0.1612 -0.2953 1.4319

JOB |

Energies

Energy Value Units
SCF Done: -2218.96828467 Eh
Zero-point correction 0.279874 Eh
Thermal correction to Energy 0.310072 Eh
Thermal correction to Enthalpy 0.311016 Eh
Thermal correction to Gibbs Free Energy 0.209856 Eh
Sum of electronic and zero-point Energies -2218.688410 Eh
Sum of electronic and thermal Energies -2218.658213 Eh
Sum of electronic and thermal Enthalpies -2218.657269 Eh
Sum of electronic and thermal Free Energies -2218.758429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0916 0.1361 -3.5308 3.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5255 -176.0846 -135.6996 0.0164 -1.2401 0.2713

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