GENERAL INFO

Title: 000145821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 O 2 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: -1199.74006825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3233 3.7164 4.0480 5.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8540 -154.8286 -142.9633 -0.0773 -0.7186 -9.3216

JOB |

Energies

Energy Value Units
SCF Done: -1199.74000143 Eh
Zero-point correction 0.537848 Eh
Thermal correction to Energy 0.566924 Eh
Thermal correction to Enthalpy 0.567869 Eh
Thermal correction to Gibbs Free Energy 0.472471 Eh
Sum of electronic and zero-point Energies -1199.202153 Eh
Sum of electronic and thermal Energies -1199.173077 Eh
Sum of electronic and thermal Enthalpies -1199.172133 Eh
Sum of electronic and thermal Free Energies -1199.267530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2915 -2.7958 -4.7325 5.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8646 -150.3866 -147.3530 -0.2057 0.6537 -10.8507

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