GENERAL INFO

Title: 000095481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 O 8 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: -1372.27080653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 -4.1632 2.1571 4.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6783 -122.1453 -110.6504 9.9764 -10.8132 -2.8004

JOB |

Energies

Energy Value Units
SCF Done: -1372.27071099 Eh
Zero-point correction 0.298880 Eh
Thermal correction to Energy 0.324472 Eh
Thermal correction to Enthalpy 0.325417 Eh
Thermal correction to Gibbs Free Energy 0.236214 Eh
Sum of electronic and zero-point Energies -1371.971831 Eh
Sum of electronic and thermal Energies -1371.946239 Eh
Sum of electronic and thermal Enthalpies -1371.945294 Eh
Sum of electronic and thermal Free Energies -1372.034497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3394 4.4922 0.1211 4.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5276 -123.7077 -118.7403 -12.6281 5.6148 0.6566

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