GENERAL INFO

Title: 000099395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -1046.09951667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0861 0.0956 -4.2846 4.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2053 -120.0958 -131.2793 -0.1032 7.8904 0.9969

JOB |

Energies

Energy Value Units
SCF Done: -1046.09954071 Eh
Zero-point correction 0.478663 Eh
Thermal correction to Energy 0.504697 Eh
Thermal correction to Enthalpy 0.505641 Eh
Thermal correction to Gibbs Free Energy 0.418114 Eh
Sum of electronic and zero-point Energies -1045.620878 Eh
Sum of electronic and thermal Energies -1045.594844 Eh
Sum of electronic and thermal Enthalpies -1045.593900 Eh
Sum of electronic and thermal Free Energies -1045.681426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1133 -0.0534 -4.2847 4.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1204 -120.0746 -131.7209 -0.0111 -7.4843 -0.6742

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