GENERAL INFO

Title: 000002556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 8 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: -1255.76055898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 3.3302 0.7578 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6292 -113.0925 -114.3428 -2.6142 -10.3287 3.8472

JOB |

Energies

Energy Value Units
SCF Done: -1255.76033148 Eh
Zero-point correction 0.242370 Eh
Thermal correction to Energy 0.261056 Eh
Thermal correction to Enthalpy 0.262000 Eh
Thermal correction to Gibbs Free Energy 0.196095 Eh
Sum of electronic and zero-point Energies -1255.517962 Eh
Sum of electronic and thermal Energies -1255.499275 Eh
Sum of electronic and thermal Enthalpies -1255.498331 Eh
Sum of electronic and thermal Free Energies -1255.564237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1404 -3.4127 0.0396 3.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1262 -110.9577 -115.9492 -6.7537 9.2806 -3.5733

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