GENERAL INFO

Title: 000161554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 14 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: -1863.56064163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0146 1.2045 3.3170 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3472 -166.1717 -164.0220 5.0944 0.1125 6.7493

JOB |

Energies

Energy Value Units
SCF Done: -1863.56052083 Eh
Zero-point correction 0.377626 Eh
Thermal correction to Energy 0.406803 Eh
Thermal correction to Enthalpy 0.407747 Eh
Thermal correction to Gibbs Free Energy 0.320602 Eh
Sum of electronic and zero-point Energies -1863.182894 Eh
Sum of electronic and thermal Energies -1863.153718 Eh
Sum of electronic and thermal Enthalpies -1863.152774 Eh
Sum of electronic and thermal Free Energies -1863.239918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8220 -2.0916 2.9054 3.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6773 -163.0205 -167.4999 2.7617 0.2539 -6.8394

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