GENERAL INFO

Title: 000069507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41653
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: -1253.53049110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3743 -2.6843 -1.7331 4.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2260 -100.0757 -103.9745 12.5035 16.0224 -0.4878

JOB |

Energies

Energy Value Units
SCF Done: -1253.53049704 Eh
Zero-point correction 0.207970 Eh
Thermal correction to Energy 0.228212 Eh
Thermal correction to Enthalpy 0.229157 Eh
Thermal correction to Gibbs Free Energy 0.156524 Eh
Sum of electronic and zero-point Energies -1253.322527 Eh
Sum of electronic and thermal Energies -1253.302285 Eh
Sum of electronic and thermal Enthalpies -1253.301340 Eh
Sum of electronic and thermal Free Energies -1253.373973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3260 2.0503 -2.5151 4.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3006 -100.7679 -103.4451 5.9737 -17.6399 -0.3389

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