GENERAL INFO

Title: 000138253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 O 1 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: -1124.60021342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0671 0.5181 4.4029 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0226 -134.3252 -144.8807 2.9667 29.3940 -3.3168

JOB |

Energies

Energy Value Units
SCF Done: -1124.60020331 Eh
Zero-point correction 0.534040 Eh
Thermal correction to Energy 0.563006 Eh
Thermal correction to Enthalpy 0.563951 Eh
Thermal correction to Gibbs Free Energy 0.468835 Eh
Sum of electronic and zero-point Energies -1124.066163 Eh
Sum of electronic and thermal Energies -1124.037197 Eh
Sum of electronic and thermal Enthalpies -1124.036253 Eh
Sum of electronic and thermal Free Energies -1124.131368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0444 -0.5457 -4.3999 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6903 -134.3385 -145.3295 -2.9658 -28.0149 -3.2841

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