GENERAL INFO

Title: 000193788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 12 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: -1819.55221454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0173 6.0139 -0.1997 6.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6977 -153.8410 -125.8848 0.3531 11.1157 0.9750

JOB |

Energies

Energy Value Units
SCF Done: -1819.55195120 Eh
Zero-point correction 0.208687 Eh
Thermal correction to Energy 0.231237 Eh
Thermal correction to Enthalpy 0.232181 Eh
Thermal correction to Gibbs Free Energy 0.157174 Eh
Sum of electronic and zero-point Energies -1819.343265 Eh
Sum of electronic and thermal Energies -1819.320715 Eh
Sum of electronic and thermal Enthalpies -1819.319770 Eh
Sum of electronic and thermal Free Energies -1819.394778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 6.0169 0.0056 6.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0707 -151.7570 -129.4922 0.0476 10.9899 0.0155

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