GENERAL INFO

Title: 000209842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1226.03678862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3698 -0.4583 4.0324 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4598 -122.0631 -129.9383 -1.7485 -2.8631 -0.5202

JOB |

Energies

Energy Value Units
SCF Done: -1226.03681980 Eh
Zero-point correction 0.338770 Eh
Thermal correction to Energy 0.361091 Eh
Thermal correction to Enthalpy 0.362035 Eh
Thermal correction to Gibbs Free Energy 0.283404 Eh
Sum of electronic and zero-point Energies -1225.698050 Eh
Sum of electronic and thermal Energies -1225.675729 Eh
Sum of electronic and thermal Enthalpies -1225.674785 Eh
Sum of electronic and thermal Free Energies -1225.753416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2099 -0.9080 -4.0069 4.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0376 -122.2435 -129.4588 0.6351 -2.8632 1.3760

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