GENERAL INFO

Title: 000229788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21O4P
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: -1149.00860410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7615 1.4258 2.8326 4.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0765 -105.4195 -115.3341 -10.3231 -3.7203 -3.0250

JOB |

Energies

Energy Value Units
SCF Done: -1149.00851697 Eh
Zero-point correction 0.318763 Eh
Thermal correction to Energy 0.340549 Eh
Thermal correction to Enthalpy 0.341493 Eh
Thermal correction to Gibbs Free Energy 0.265121 Eh
Sum of electronic and zero-point Energies -1148.689754 Eh
Sum of electronic and thermal Energies -1148.667968 Eh
Sum of electronic and thermal Enthalpies -1148.667024 Eh
Sum of electronic and thermal Free Energies -1148.743396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1020 -1.5220 -3.5025 4.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2567 -110.4546 -118.4540 8.4432 5.2287 -2.6164

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