GENERAL INFO

Title: 000019308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 O 3 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: -1196.40867760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 -2.2454 1.1306 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3181 -150.8799 -130.9081 -1.0860 -1.2342 2.0385

JOB |

Energies

Energy Value Units
SCF Done: -1196.40864111 Eh
Zero-point correction 0.487104 Eh
Thermal correction to Energy 0.515074 Eh
Thermal correction to Enthalpy 0.516018 Eh
Thermal correction to Gibbs Free Energy 0.424788 Eh
Sum of electronic and zero-point Energies -1195.921537 Eh
Sum of electronic and thermal Energies -1195.893567 Eh
Sum of electronic and thermal Enthalpies -1195.892623 Eh
Sum of electronic and thermal Free Energies -1195.983853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1180 2.2770 -1.1199 2.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2508 -149.8543 -131.6757 -2.7259 1.1318 2.3639

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