GENERAL INFO

Title: 000183665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113213
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: -1226.09739974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3472 0.3218 1.8486 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1058 -110.2670 -129.8121 0.0629 -2.1291 -4.2900

JOB |

Energies

Energy Value Units
SCF Done: -1226.09741464 Eh
Zero-point correction 0.336998 Eh
Thermal correction to Energy 0.359167 Eh
Thermal correction to Enthalpy 0.360111 Eh
Thermal correction to Gibbs Free Energy 0.281888 Eh
Sum of electronic and zero-point Energies -1225.760417 Eh
Sum of electronic and thermal Energies -1225.738248 Eh
Sum of electronic and thermal Enthalpies -1225.737304 Eh
Sum of electronic and thermal Free Energies -1225.815526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 0.3479 1.8760 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8923 -117.7501 -130.2169 -9.6705 0.8371 -3.6788

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