GENERAL INFO

Title: 000206739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17O3P
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: -995.356451934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4138 0.3222 3.8499 4.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3345 -94.3508 -101.4760 -3.5584 -5.8570 -0.2616

JOB |

Energies

Energy Value Units
SCF Done: -995.356477739 Eh
Zero-point correction 0.259448 Eh
Thermal correction to Energy 0.277267 Eh
Thermal correction to Enthalpy 0.278212 Eh
Thermal correction to Gibbs Free Energy 0.211718 Eh
Sum of electronic and zero-point Energies -995.097030 Eh
Sum of electronic and thermal Energies -995.079210 Eh
Sum of electronic and thermal Enthalpies -995.078266 Eh
Sum of electronic and thermal Free Energies -995.144759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6305 0.4057 -3.7545 4.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0946 -94.7090 -101.2303 1.9554 6.5438 1.4620

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