GENERAL INFO

Title: 000095951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1110.86915574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3502 1.0444 -4.3711 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6655 -105.1127 -123.4949 0.4868 3.0367 3.0204

JOB |

Energies

Energy Value Units
SCF Done: -1110.86915179 Eh
Zero-point correction 0.308871 Eh
Thermal correction to Energy 0.331254 Eh
Thermal correction to Enthalpy 0.332199 Eh
Thermal correction to Gibbs Free Energy 0.251845 Eh
Sum of electronic and zero-point Energies -1110.560280 Eh
Sum of electronic and thermal Energies -1110.537897 Eh
Sum of electronic and thermal Enthalpies -1110.536953 Eh
Sum of electronic and thermal Free Energies -1110.617307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 1.5134 -4.2466 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8785 -105.0004 -122.3073 -1.7544 2.9472 3.0713

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