GENERAL INFO

Title: 000298808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17O4P
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: -1070.49610393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2981 -0.7609 -3.1719 3.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9052 -89.6477 -104.9210 6.7786 4.6692 -1.4536

JOB |

Energies

Energy Value Units
SCF Done: -1070.49607321 Eh
Zero-point correction 0.264352 Eh
Thermal correction to Energy 0.282855 Eh
Thermal correction to Enthalpy 0.283800 Eh
Thermal correction to Gibbs Free Energy 0.213734 Eh
Sum of electronic and zero-point Energies -1070.231722 Eh
Sum of electronic and thermal Energies -1070.213218 Eh
Sum of electronic and thermal Enthalpies -1070.212274 Eh
Sum of electronic and thermal Free Energies -1070.282339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5766 -0.7378 -3.5904 3.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9851 -95.9408 -107.0066 6.3962 4.2989 -0.7398

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