GENERAL INFO

Title: 000017614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1296.87963720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2755 1.4560 -3.1413 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8747 -121.3124 -126.4193 6.4231 13.9965 -11.5397

JOB |

Energies

Energy Value Units
SCF Done: -1296.87963793 Eh
Zero-point correction 0.281105 Eh
Thermal correction to Energy 0.303275 Eh
Thermal correction to Enthalpy 0.304219 Eh
Thermal correction to Gibbs Free Energy 0.224427 Eh
Sum of electronic and zero-point Energies -1296.598533 Eh
Sum of electronic and thermal Energies -1296.576363 Eh
Sum of electronic and thermal Enthalpies -1296.575419 Eh
Sum of electronic and thermal Free Energies -1296.655211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2916 -1.1398 3.2627 3.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1000 -123.5464 -124.6650 -8.6335 -12.0615 -11.2391

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