GENERAL INFO

Title: 000221565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25O4P
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: -1113.32141704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5416 -1.0181 2.4468 2.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7287 -109.8937 -124.5373 0.9025 -10.8148 0.5385

JOB |

Energies

Energy Value Units
SCF Done: -1113.32136890 Eh
Zero-point correction 0.355288 Eh
Thermal correction to Energy 0.378245 Eh
Thermal correction to Enthalpy 0.379189 Eh
Thermal correction to Gibbs Free Energy 0.298604 Eh
Sum of electronic and zero-point Energies -1112.966081 Eh
Sum of electronic and thermal Energies -1112.943124 Eh
Sum of electronic and thermal Enthalpies -1112.942180 Eh
Sum of electronic and thermal Free Energies -1113.022765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 0.4644 -2.5385 2.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9109 -109.5753 -122.6493 -0.8050 11.1534 -5.4384

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