GENERAL INFO

Title: 000155572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1479.70809702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1452 6.1569 -0.1364 6.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3134 -108.4633 -102.5410 0.5464 22.9146 0.4792

JOB |

Energies

Energy Value Units
SCF Done: -1479.70809540 Eh
Zero-point correction 0.170031 Eh
Thermal correction to Energy 0.186544 Eh
Thermal correction to Enthalpy 0.187488 Eh
Thermal correction to Gibbs Free Energy 0.126285 Eh
Sum of electronic and zero-point Energies -1479.538064 Eh
Sum of electronic and thermal Energies -1479.521552 Eh
Sum of electronic and thermal Enthalpies -1479.520608 Eh
Sum of electronic and thermal Free Energies -1479.581810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 6.1599 0.0406 6.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8066 -108.3392 -103.0257 -0.1467 23.0244 -0.0161

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