GENERAL INFO

Title: 000151033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99531
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: -1253.53848512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3923 1.2657 0.8887 8.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8099 -103.5857 -96.4264 5.7632 -22.8027 -3.8740

JOB |

Energies

Energy Value Units
SCF Done: -1253.53849656 Eh
Zero-point correction 0.208778 Eh
Thermal correction to Energy 0.228174 Eh
Thermal correction to Enthalpy 0.229118 Eh
Thermal correction to Gibbs Free Energy 0.159735 Eh
Sum of electronic and zero-point Energies -1253.329718 Eh
Sum of electronic and thermal Energies -1253.310323 Eh
Sum of electronic and thermal Enthalpies -1253.309379 Eh
Sum of electronic and thermal Free Energies -1253.378761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4386 -0.7537 1.0226 8.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3638 -101.9252 -98.0789 10.2026 21.4633 5.9637

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