GENERAL INFO

Title: 000187688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 O 6 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: -1258.82382043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3674 0.5891 -0.7748 2.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3538 -115.4823 -112.2032 -0.6265 1.2829 -9.3770

JOB |

Energies

Energy Value Units
SCF Done: -1258.82389601 Eh
Zero-point correction 0.277069 Eh
Thermal correction to Energy 0.298826 Eh
Thermal correction to Enthalpy 0.299770 Eh
Thermal correction to Gibbs Free Energy 0.223410 Eh
Sum of electronic and zero-point Energies -1258.546827 Eh
Sum of electronic and thermal Energies -1258.525070 Eh
Sum of electronic and thermal Enthalpies -1258.524126 Eh
Sum of electronic and thermal Free Energies -1258.600486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2951 -0.8911 0.7007 2.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6944 -104.6868 -121.3191 0.8458 -4.9700 -3.6206

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