GENERAL INFO

Title: 000113567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 O 5 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: -1381.15456311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8862 2.4770 4.5852 7.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1375 -155.5731 -142.9304 23.2246 24.7523 0.3692

JOB |

Energies

Energy Value Units
SCF Done: -1381.15453352 Eh
Zero-point correction 0.435044 Eh
Thermal correction to Energy 0.461300 Eh
Thermal correction to Enthalpy 0.462245 Eh
Thermal correction to Gibbs Free Energy 0.374989 Eh
Sum of electronic and zero-point Energies -1380.719490 Eh
Sum of electronic and thermal Energies -1380.693233 Eh
Sum of electronic and thermal Enthalpies -1380.692289 Eh
Sum of electronic and thermal Free Energies -1380.779544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9360 4.4513 2.6185 7.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5244 -141.8930 -155.8375 -22.2916 -23.8410 0.9025

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