GENERAL INFO

Title: 000281143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33O6P
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: -1458.67412016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2697 2.7098 2.3874 3.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4628 -145.7835 -161.6995 -2.3487 10.5787 -2.1993

JOB |

Energies

Energy Value Units
SCF Done: -1458.67400432 Eh
Zero-point correction 0.479444 Eh
Thermal correction to Energy 0.511847 Eh
Thermal correction to Enthalpy 0.512791 Eh
Thermal correction to Gibbs Free Energy 0.410028 Eh
Sum of electronic and zero-point Energies -1458.194560 Eh
Sum of electronic and thermal Energies -1458.162157 Eh
Sum of electronic and thermal Enthalpies -1458.161213 Eh
Sum of electronic and thermal Free Energies -1458.263977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7649 1.7786 3.0611 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5653 -147.4650 -160.2122 -3.2976 9.4510 4.4420

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