GENERAL INFO

Title: 000256398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17O5P
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: -1183.67943301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5881 -2.7647 2.3092 5.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3866 -114.2451 -120.2255 -6.2467 3.3071 5.8307

JOB |

Energies

Energy Value Units
SCF Done: -1183.67933253 Eh
Zero-point correction 0.272242 Eh
Thermal correction to Energy 0.292333 Eh
Thermal correction to Enthalpy 0.293277 Eh
Thermal correction to Gibbs Free Energy 0.220732 Eh
Sum of electronic and zero-point Energies -1183.407090 Eh
Sum of electronic and thermal Energies -1183.387000 Eh
Sum of electronic and thermal Enthalpies -1183.386056 Eh
Sum of electronic and thermal Free Energies -1183.458600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1138 -0.5581 -2.9388 5.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6808 -109.2961 -124.0120 -7.6416 -0.6223 -1.9180

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