GENERAL INFO

Title: 000000081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1366.75541524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 1.4555 -2.0262 2.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9277 -121.5693 -110.7830 10.0393 -14.5811 0.1366

JOB |

Energies

Energy Value Units
SCF Done: -1366.75539753 Eh
Zero-point correction 0.218512 Eh
Thermal correction to Energy 0.239946 Eh
Thermal correction to Enthalpy 0.240890 Eh
Thermal correction to Gibbs Free Energy 0.164206 Eh
Sum of electronic and zero-point Energies -1366.536886 Eh
Sum of electronic and thermal Energies -1366.515452 Eh
Sum of electronic and thermal Enthalpies -1366.514507 Eh
Sum of electronic and thermal Free Energies -1366.591192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0433 0.3176 -2.4747 2.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0576 -119.0897 -113.1906 1.3454 -16.6163 4.9187

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