GENERAL INFO

Title: 000137473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 O 1 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: -1124.60059254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1577 -2.1186 4.2759 4.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3802 -139.2617 -143.0859 -18.0650 38.3098 5.4439

JOB |

Energies

Energy Value Units
SCF Done: -1124.60059602 Eh
Zero-point correction 0.533720 Eh
Thermal correction to Energy 0.562695 Eh
Thermal correction to Enthalpy 0.563639 Eh
Thermal correction to Gibbs Free Energy 0.468657 Eh
Sum of electronic and zero-point Energies -1124.066876 Eh
Sum of electronic and thermal Energies -1124.037901 Eh
Sum of electronic and thermal Enthalpies -1124.036957 Eh
Sum of electronic and thermal Free Energies -1124.131939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1576 -2.1438 -4.2633 4.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2500 -139.2505 -143.0948 17.4268 36.4912 -5.4067

Report data Creative Commons License
This HTML file Creative Commons License