GENERAL INFO

Title: 000177195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 6 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: -1264.80571000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4228 0.9630 -4.0897 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0823 -117.6133 -137.4407 17.8232 4.3950 -3.1418

JOB |

Energies

Energy Value Units
SCF Done: -1264.80568086 Eh
Zero-point correction 0.386549 Eh
Thermal correction to Energy 0.411992 Eh
Thermal correction to Enthalpy 0.412936 Eh
Thermal correction to Gibbs Free Energy 0.325926 Eh
Sum of electronic and zero-point Energies -1264.419132 Eh
Sum of electronic and thermal Energies -1264.393689 Eh
Sum of electronic and thermal Enthalpies -1264.392745 Eh
Sum of electronic and thermal Free Energies -1264.479755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7450 0.5727 -4.1168 4.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5897 -109.2324 -137.1092 13.4631 4.4987 -3.5241

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