GENERAL INFO

Title: 000132560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 8 P 2
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: -1480.89399208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6949 -0.2094 4.6342 4.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1349 -101.1284 -103.7860 -1.1300 1.3692 -5.2313

JOB |

Energies

Energy Value Units
SCF Done: -1480.89400921 Eh
Zero-point correction 0.187283 Eh
Thermal correction to Energy 0.206181 Eh
Thermal correction to Enthalpy 0.207125 Eh
Thermal correction to Gibbs Free Energy 0.138340 Eh
Sum of electronic and zero-point Energies -1480.706727 Eh
Sum of electronic and thermal Energies -1480.687828 Eh
Sum of electronic and thermal Enthalpies -1480.686884 Eh
Sum of electronic and thermal Free Energies -1480.755669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3788 2.1255 -3.9473 4.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8418 -97.3096 -107.5491 2.2640 -4.3460 -2.5510

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