GENERAL INFO

Title: 000130027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 O 12 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: -1827.42133812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2326 -4.5185 -0.0499 5.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0773 -204.1814 -161.5334 8.2170 7.3631 -7.4962

JOB |

Energies

Energy Value Units
SCF Done: -1827.42133028 Eh
Zero-point correction 0.386204 Eh
Thermal correction to Energy 0.416405 Eh
Thermal correction to Enthalpy 0.417349 Eh
Thermal correction to Gibbs Free Energy 0.324863 Eh
Sum of electronic and zero-point Energies -1827.035127 Eh
Sum of electronic and thermal Energies -1827.004926 Eh
Sum of electronic and thermal Enthalpies -1827.003981 Eh
Sum of electronic and thermal Free Energies -1827.096468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1062 -4.6059 0.0805 5.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7363 -206.3377 -161.2554 6.6841 6.3197 -5.6239

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