GENERAL INFO

Title: 000183664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113198
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: -1226.09908456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2757 -0.3496 0.9036 1.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4392 -132.7184 -128.0297 -0.7492 4.6212 1.0927

JOB |

Energies

Energy Value Units
SCF Done: -1226.09892439 Eh
Zero-point correction 0.337001 Eh
Thermal correction to Energy 0.359198 Eh
Thermal correction to Enthalpy 0.360142 Eh
Thermal correction to Gibbs Free Energy 0.281565 Eh
Sum of electronic and zero-point Energies -1225.761923 Eh
Sum of electronic and thermal Energies -1225.739727 Eh
Sum of electronic and thermal Enthalpies -1225.738782 Eh
Sum of electronic and thermal Free Energies -1225.817360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 -0.1816 0.9494 1.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7116 -131.4589 -128.9833 -3.1990 4.1389 1.2580

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