GENERAL INFO

Title: 000085098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -1191.58523955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3729 -3.0380 1.2851 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4497 -137.4784 -123.8953 17.1333 4.9240 5.5484

JOB |

Energies

Energy Value Units
SCF Done: -1191.58514157 Eh
Zero-point correction 0.397451 Eh
Thermal correction to Energy 0.420747 Eh
Thermal correction to Enthalpy 0.421692 Eh
Thermal correction to Gibbs Free Energy 0.337465 Eh
Sum of electronic and zero-point Energies -1191.187690 Eh
Sum of electronic and thermal Energies -1191.164394 Eh
Sum of electronic and thermal Enthalpies -1191.163450 Eh
Sum of electronic and thermal Free Energies -1191.247676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4811 2.0695 -2.4202 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2722 -128.1873 -130.7186 -15.7774 3.7191 8.5568

Report data Creative Commons License
This HTML file Creative Commons License