GENERAL INFO

Title: 000114479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 O 4 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: -1113.33021400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 1.5049 -2.9022 3.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6406 -111.7487 -118.6862 -0.0810 0.0377 5.1769

JOB |

Energies

Energy Value Units
SCF Done: -1113.33021218 Eh
Zero-point correction 0.356172 Eh
Thermal correction to Energy 0.378328 Eh
Thermal correction to Enthalpy 0.379272 Eh
Thermal correction to Gibbs Free Energy 0.306131 Eh
Sum of electronic and zero-point Energies -1112.974041 Eh
Sum of electronic and thermal Energies -1112.951884 Eh
Sum of electronic and thermal Enthalpies -1112.950940 Eh
Sum of electronic and thermal Free Energies -1113.024081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 1.4978 2.9059 3.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6395 -111.3578 -119.2395 0.0286 -0.0139 -4.9403

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