GENERAL INFO

Title: 000135395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1418.97788717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5926 -0.9950 -0.5442 1.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9660 -140.7737 -154.0167 -0.7307 -0.0848 -0.8851

JOB |

Energies

Energy Value Units
SCF Done: -1418.97782376 Eh
Zero-point correction 0.426108 Eh
Thermal correction to Energy 0.453577 Eh
Thermal correction to Enthalpy 0.454521 Eh
Thermal correction to Gibbs Free Energy 0.359068 Eh
Sum of electronic and zero-point Energies -1418.551716 Eh
Sum of electronic and thermal Energies -1418.524247 Eh
Sum of electronic and thermal Enthalpies -1418.523302 Eh
Sum of electronic and thermal Free Energies -1418.618756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6665 -0.9607 -0.5195 1.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2435 -140.9200 -153.9345 -0.3812 -0.1120 -1.4146

Report data Creative Commons License
This HTML file Creative Commons License