GENERAL INFO

Title: 000142226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 35 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: -1235.34596920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9540 -0.6463 -0.0040 2.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8761 -141.9684 -138.9616 3.9868 0.0185 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1235.34628580 Eh
Zero-point correction 0.495400 Eh
Thermal correction to Energy 0.524513 Eh
Thermal correction to Enthalpy 0.525458 Eh
Thermal correction to Gibbs Free Energy 0.437735 Eh
Sum of electronic and zero-point Energies -1234.850886 Eh
Sum of electronic and thermal Energies -1234.821772 Eh
Sum of electronic and thermal Enthalpies -1234.820828 Eh
Sum of electronic and thermal Free Energies -1234.908551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0093 -0.4483 -0.0043 2.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1795 -141.2716 -138.9629 -2.6352 -0.0384 -0.0155

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