GENERAL INFO

Title: 000278137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H35O3P
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: -1196.37982756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1440 -0.3903 -4.2252 4.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8342 -131.9343 -144.1167 -2.6482 -28.8563 3.3436

JOB |

Energies

Energy Value Units
SCF Done: -1196.37968575 Eh
Zero-point correction 0.486363 Eh
Thermal correction to Energy 0.514387 Eh
Thermal correction to Enthalpy 0.515331 Eh
Thermal correction to Gibbs Free Energy 0.420335 Eh
Sum of electronic and zero-point Energies -1195.893323 Eh
Sum of electronic and thermal Energies -1195.865299 Eh
Sum of electronic and thermal Enthalpies -1195.864354 Eh
Sum of electronic and thermal Free Energies -1195.959351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1278 1.7918 -3.8506 4.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9726 -130.7609 -145.6028 -11.6500 25.1225 1.0316

Report data Creative Commons License
This HTML file Creative Commons License