GENERAL INFO

Title: 000183661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1376.34051331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5493 -0.9971 2.3290 2.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9062 -141.8489 -144.7057 5.5209 0.0353 1.0401

JOB |

Energies

Energy Value Units
SCF Done: -1376.34046384 Eh
Zero-point correction 0.345943 Eh
Thermal correction to Energy 0.370414 Eh
Thermal correction to Enthalpy 0.371358 Eh
Thermal correction to Gibbs Free Energy 0.290546 Eh
Sum of electronic and zero-point Energies -1375.994521 Eh
Sum of electronic and thermal Energies -1375.970050 Eh
Sum of electronic and thermal Enthalpies -1375.969106 Eh
Sum of electronic and thermal Free Energies -1376.049917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8827 0.2819 -2.4214 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0270 -120.7923 -145.0787 -9.0635 -0.3792 2.9617

Report data Creative Commons License
This HTML file Creative Commons License