GENERAL INFO

Title: 000086392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 5 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: -1111.15826051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 -0.2886 -3.7180 4.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1848 -93.2160 -116.9485 -10.6732 1.4004 8.2991

JOB |

Energies

Energy Value Units
SCF Done: -1111.15828450 Eh
Zero-point correction 0.327908 Eh
Thermal correction to Energy 0.350219 Eh
Thermal correction to Enthalpy 0.351163 Eh
Thermal correction to Gibbs Free Energy 0.271401 Eh
Sum of electronic and zero-point Energies -1110.830377 Eh
Sum of electronic and thermal Energies -1110.808065 Eh
Sum of electronic and thermal Enthalpies -1110.807121 Eh
Sum of electronic and thermal Free Energies -1110.886883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7499 -0.1142 -3.7104 4.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4369 -94.4536 -116.4589 -10.5215 0.9350 8.8248

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