GENERAL INFO

Title: 000017682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 O 4 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: -1261.96583566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0867 3.0265 2.2313 3.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8039 -131.7076 -130.2333 0.2282 -0.0844 5.3629

JOB |

Energies

Energy Value Units
SCF Done: -1261.96576663 Eh
Zero-point correction 0.315146 Eh
Thermal correction to Energy 0.337003 Eh
Thermal correction to Enthalpy 0.337947 Eh
Thermal correction to Gibbs Free Energy 0.257623 Eh
Sum of electronic and zero-point Energies -1261.650621 Eh
Sum of electronic and thermal Energies -1261.628764 Eh
Sum of electronic and thermal Enthalpies -1261.627820 Eh
Sum of electronic and thermal Free Energies -1261.708144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1903 3.3363 1.7267 3.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8131 -130.6415 -131.4791 -0.4978 0.0580 5.6044

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