GENERAL INFO

Title: 000299574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25O4P
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: -1189.39368050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3132 -1.2273 0.3193 3.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2891 -128.9385 -111.3868 -13.1962 0.9123 -2.8631

JOB |

Energies

Energy Value Units
SCF Done: -1189.39358050 Eh
Zero-point correction 0.363979 Eh
Thermal correction to Energy 0.389627 Eh
Thermal correction to Enthalpy 0.390571 Eh
Thermal correction to Gibbs Free Energy 0.302784 Eh
Sum of electronic and zero-point Energies -1189.029601 Eh
Sum of electronic and thermal Energies -1189.003954 Eh
Sum of electronic and thermal Enthalpies -1189.003010 Eh
Sum of electronic and thermal Free Energies -1189.090797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9943 0.2957 -1.8798 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2505 -111.8575 -132.5975 -2.0544 8.2951 -2.7317

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