GENERAL INFO

Title: 000017280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 4 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: -1031.24462654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4022 -0.4866 3.7379 3.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4975 -88.1030 -101.4349 2.2253 6.7847 2.1822

JOB |

Energies

Energy Value Units
SCF Done: -1031.24456731 Eh
Zero-point correction 0.235630 Eh
Thermal correction to Energy 0.252978 Eh
Thermal correction to Enthalpy 0.253923 Eh
Thermal correction to Gibbs Free Energy 0.186364 Eh
Sum of electronic and zero-point Energies -1031.008937 Eh
Sum of electronic and thermal Energies -1030.991589 Eh
Sum of electronic and thermal Enthalpies -1030.990645 Eh
Sum of electronic and thermal Free Energies -1031.058204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3338 1.0232 -3.6349 3.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2403 -89.3386 -100.6961 -0.8491 -5.9422 3.2237

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