GENERAL INFO

Title: 000000615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 8 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: -1139.14503539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2702 -2.4745 0.6313 8.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5043 -85.3143 -92.0486 -5.4686 -6.3632 3.9828

JOB |

Energies

Energy Value Units
SCF Done: -1139.14503542 Eh
Zero-point correction 0.176944 Eh
Thermal correction to Energy 0.193870 Eh
Thermal correction to Enthalpy 0.194814 Eh
Thermal correction to Gibbs Free Energy 0.131399 Eh
Sum of electronic and zero-point Energies -1138.968091 Eh
Sum of electronic and thermal Energies -1138.951165 Eh
Sum of electronic and thermal Enthalpies -1138.950221 Eh
Sum of electronic and thermal Free Energies -1139.013636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4428 -1.8865 -0.2735 8.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4570 -91.0962 -86.3900 -2.3293 -7.3452 5.4352

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