GENERAL INFO

Title: 000160886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101860
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: -1253.55558536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9229 -1.7361 1.0827 3.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6835 -104.2552 -106.6119 3.3924 -4.9597 -4.1185

JOB |

Energies

Energy Value Units
SCF Done: -1253.55553488 Eh
Zero-point correction 0.212781 Eh
Thermal correction to Energy 0.230044 Eh
Thermal correction to Enthalpy 0.230988 Eh
Thermal correction to Gibbs Free Energy 0.169372 Eh
Sum of electronic and zero-point Energies -1253.342754 Eh
Sum of electronic and thermal Energies -1253.325491 Eh
Sum of electronic and thermal Enthalpies -1253.324547 Eh
Sum of electronic and thermal Free Energies -1253.386163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8376 -1.6768 1.3670 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0122 -106.1588 -105.0279 2.5254 -5.9377 -3.9675

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