GENERAL INFO

Title: 000000031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5364
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: -1065.21045480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4683 -0.6328 -2.8732 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7182 -89.3485 -81.1372 -10.7841 -7.1080 -0.5088

JOB |

Energies

Energy Value Units
SCF Done: -1065.21047194 Eh
Zero-point correction 0.196107 Eh
Thermal correction to Energy 0.212651 Eh
Thermal correction to Enthalpy 0.213596 Eh
Thermal correction to Gibbs Free Energy 0.151449 Eh
Sum of electronic and zero-point Energies -1065.014365 Eh
Sum of electronic and thermal Energies -1064.997821 Eh
Sum of electronic and thermal Enthalpies -1064.996876 Eh
Sum of electronic and thermal Free Energies -1065.059023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5211 0.5203 2.8684 3.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6168 -88.6440 -82.0983 10.2347 7.1637 -0.8885

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