GENERAL INFO

Title: 000130470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 14 P 2
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: -2049.53784027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9417 -0.7027 -4.1735 8.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0210 -169.1112 -161.5929 21.0342 6.4953 -17.7579

JOB |

Energies

Energy Value Units
SCF Done: -2049.53784919 Eh
Zero-point correction 0.295838 Eh
Thermal correction to Energy 0.324988 Eh
Thermal correction to Enthalpy 0.325932 Eh
Thermal correction to Gibbs Free Energy 0.231716 Eh
Sum of electronic and zero-point Energies -2049.242011 Eh
Sum of electronic and thermal Energies -2049.212861 Eh
Sum of electronic and thermal Enthalpies -2049.211917 Eh
Sum of electronic and thermal Free Energies -2049.306133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0011 1.2915 3.9266 8.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9132 -173.6719 -153.5776 -20.1570 -1.8059 -13.4524

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