GENERAL INFO

Title: 000055310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 15 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: -2387.97081812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1844 6.7963 0.4881 6.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5205 -150.8435 -180.0412 9.7106 27.1071 -2.6575

JOB |

Energies

Energy Value Units
SCF Done: -2387.97109655 Eh
Zero-point correction 0.257202 Eh
Thermal correction to Energy 0.285321 Eh
Thermal correction to Enthalpy 0.286265 Eh
Thermal correction to Gibbs Free Energy 0.200050 Eh
Sum of electronic and zero-point Energies -2387.713895 Eh
Sum of electronic and thermal Energies -2387.685775 Eh
Sum of electronic and thermal Enthalpies -2387.684831 Eh
Sum of electronic and thermal Free Energies -2387.771047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9744 6.6973 -0.8116 6.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4978 -150.5513 -180.1378 -6.9319 27.5841 -1.9150

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