GENERAL INFO

Title: 000044884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 O 3 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: -1117.86458520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7456 2.6879 1.9410 5.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2182 -125.6846 -121.7920 17.6198 7.7693 -10.4169

JOB |

Energies

Energy Value Units
SCF Done: -1117.86455167 Eh
Zero-point correction 0.430498 Eh
Thermal correction to Energy 0.455232 Eh
Thermal correction to Enthalpy 0.456176 Eh
Thermal correction to Gibbs Free Energy 0.371663 Eh
Sum of electronic and zero-point Energies -1117.434054 Eh
Sum of electronic and thermal Energies -1117.409320 Eh
Sum of electronic and thermal Enthalpies -1117.408376 Eh
Sum of electronic and thermal Free Energies -1117.492889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8768 2.4758 1.9655 5.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8299 -123.2935 -122.0471 15.7982 8.2162 -9.8789

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