GENERAL INFO

Title: 000193886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 9 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: -1253.53693371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7533 -1.4344 -2.6176 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8211 -100.7784 -95.4672 -10.7563 -2.1710 -2.7868

JOB |

Energies

Energy Value Units
SCF Done: -1253.53693355 Eh
Zero-point correction 0.209962 Eh
Thermal correction to Energy 0.229373 Eh
Thermal correction to Enthalpy 0.230317 Eh
Thermal correction to Gibbs Free Energy 0.159836 Eh
Sum of electronic and zero-point Energies -1253.326972 Eh
Sum of electronic and thermal Energies -1253.307560 Eh
Sum of electronic and thermal Enthalpies -1253.306616 Eh
Sum of electronic and thermal Free Energies -1253.377098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 -2.6242 0.9340 3.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4179 -103.9798 -93.8910 11.9113 -0.2108 -0.3446

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