GENERAL INFO

Title: 000121590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 7 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: -1065.19168436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1223 1.8449 -2.0731 7.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4112 -86.3207 -86.4095 -7.9040 6.2687 -4.1803

JOB |

Energies

Energy Value Units
SCF Done: -1065.19165190 Eh
Zero-point correction 0.196344 Eh
Thermal correction to Energy 0.212526 Eh
Thermal correction to Enthalpy 0.213470 Eh
Thermal correction to Gibbs Free Energy 0.153143 Eh
Sum of electronic and zero-point Energies -1064.995308 Eh
Sum of electronic and thermal Energies -1064.979126 Eh
Sum of electronic and thermal Enthalpies -1064.978182 Eh
Sum of electronic and thermal Free Energies -1065.038509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2609 2.3253 -0.5513 7.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4044 -84.8591 -86.4804 7.0738 -6.6718 -4.7118

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