GENERAL INFO

Title: 000152930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 10 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: -1328.69366084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3466 -1.7258 1.1078 4.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4406 -95.5259 -116.8123 7.8599 2.6677 4.5017

JOB |

Energies

Energy Value Units
SCF Done: -1328.69367908 Eh
Zero-point correction 0.213520 Eh
Thermal correction to Energy 0.233856 Eh
Thermal correction to Enthalpy 0.234801 Eh
Thermal correction to Gibbs Free Energy 0.164479 Eh
Sum of electronic and zero-point Energies -1328.480159 Eh
Sum of electronic and thermal Energies -1328.459823 Eh
Sum of electronic and thermal Enthalpies -1328.458879 Eh
Sum of electronic and thermal Free Energies -1328.529200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1567 2.2392 0.8974 4.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0078 -97.0620 -117.0819 11.0013 -3.4408 -3.6274

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