GENERAL INFO

Title: 000108838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 O 4 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: -1232.29125118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3505 -2.3464 -0.1592 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2102 -142.0395 -126.6378 -25.9017 -1.8751 -0.9129

JOB |

Energies

Energy Value Units
SCF Done: -1232.29127158 Eh
Zero-point correction 0.462489 Eh
Thermal correction to Energy 0.489828 Eh
Thermal correction to Enthalpy 0.490772 Eh
Thermal correction to Gibbs Free Energy 0.399673 Eh
Sum of electronic and zero-point Energies -1231.828783 Eh
Sum of electronic and thermal Energies -1231.801443 Eh
Sum of electronic and thermal Enthalpies -1231.800499 Eh
Sum of electronic and thermal Free Energies -1231.891599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3406 -2.3563 0.0756 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8565 -142.4398 -126.6013 25.0225 -0.9670 0.4789

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