GENERAL INFO

Title: 000105219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 O 6 P 2
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: -1834.90186424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -6.8664 -10.1933 12.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2751 -165.8258 -182.2818 0.0067 -0.0172 -8.1439

JOB |

Energies

Energy Value Units
SCF Done: -1834.90186246 Eh
Zero-point correction 0.435156 Eh
Thermal correction to Energy 0.464186 Eh
Thermal correction to Enthalpy 0.465130 Eh
Thermal correction to Gibbs Free Energy 0.372155 Eh
Sum of electronic and zero-point Energies -1834.466706 Eh
Sum of electronic and thermal Energies -1834.437677 Eh
Sum of electronic and thermal Enthalpies -1834.436733 Eh
Sum of electronic and thermal Free Energies -1834.529708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 6.8897 10.1776 12.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2751 -166.0274 -181.9470 -0.0010 0.0108 -8.2020

Report data Creative Commons License
This HTML file Creative Commons License