GENERAL INFO

Title: 000000818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 11 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: -1481.14036980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7040 1.9532 1.1721 2.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6352 -130.8184 -124.1907 -24.3976 -14.2290 -3.7689

JOB |

Energies

Energy Value Units
SCF Done: -1481.14033915 Eh
Zero-point correction 0.249697 Eh
Thermal correction to Energy 0.274056 Eh
Thermal correction to Enthalpy 0.275001 Eh
Thermal correction to Gibbs Free Energy 0.190859 Eh
Sum of electronic and zero-point Energies -1480.890643 Eh
Sum of electronic and thermal Energies -1480.866283 Eh
Sum of electronic and thermal Enthalpies -1480.865339 Eh
Sum of electronic and thermal Free Energies -1480.949480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7166 2.2277 0.4553 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8824 -131.6801 -123.6492 26.5821 5.7394 -3.4027

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