GENERAL INFO

Title: 000287136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27O5P
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: -1265.77615902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7563 -1.4595 2.8387 4.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8844 -122.5435 -125.8532 11.5849 -2.8714 -1.2271

JOB |

Energies

Energy Value Units
SCF Done: -1265.77604841 Eh
Zero-point correction 0.391613 Eh
Thermal correction to Energy 0.418070 Eh
Thermal correction to Enthalpy 0.419014 Eh
Thermal correction to Gibbs Free Energy 0.331693 Eh
Sum of electronic and zero-point Energies -1265.384435 Eh
Sum of electronic and thermal Energies -1265.357978 Eh
Sum of electronic and thermal Enthalpies -1265.357034 Eh
Sum of electronic and thermal Free Energies -1265.444356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3320 0.5368 3.5936 4.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7079 -117.3030 -127.8658 7.4090 3.6962 0.2049

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