GENERAL INFO

Title: 000107010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1036.03836333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9899 -1.9796 -2.5275 3.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3746 -102.2215 -101.5426 14.4138 17.5309 -5.4273

JOB |

Energies

Energy Value Units
SCF Done: -1036.03829125 Eh
Zero-point correction 0.322990 Eh
Thermal correction to Energy 0.343883 Eh
Thermal correction to Enthalpy 0.344827 Eh
Thermal correction to Gibbs Free Energy 0.269186 Eh
Sum of electronic and zero-point Energies -1035.715302 Eh
Sum of electronic and thermal Energies -1035.694408 Eh
Sum of electronic and thermal Enthalpies -1035.693464 Eh
Sum of electronic and thermal Free Energies -1035.769105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9827 1.8213 2.6492 3.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7928 -101.9428 -102.0203 -12.7150 -17.3645 -5.6656

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