GENERAL INFO

Title: 000108538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -1227.49745616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5759 -1.7591 1.5785 2.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2784 -118.8848 -129.1196 -6.9814 -8.9057 1.0406

JOB |

Energies

Energy Value Units
SCF Done: -1227.49736523 Eh
Zero-point correction 0.375453 Eh
Thermal correction to Energy 0.398766 Eh
Thermal correction to Enthalpy 0.399710 Eh
Thermal correction to Gibbs Free Energy 0.317752 Eh
Sum of electronic and zero-point Energies -1227.121912 Eh
Sum of electronic and thermal Energies -1227.098600 Eh
Sum of electronic and thermal Enthalpies -1227.097655 Eh
Sum of electronic and thermal Free Energies -1227.179613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4774 2.4436 -1.3683 2.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2461 -127.5327 -131.1303 -1.7282 5.2666 -5.0295

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