GENERAL INFO

Title: 000000112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1098.23559352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7388 4.2335 3.2387 5.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6379 -104.1298 -93.9092 -0.9040 -10.2655 6.8038

JOB |

Energies

Energy Value Units
SCF Done: -1098.23561474 Eh
Zero-point correction 0.114011 Eh
Thermal correction to Energy 0.128267 Eh
Thermal correction to Enthalpy 0.129211 Eh
Thermal correction to Gibbs Free Energy 0.071938 Eh
Sum of electronic and zero-point Energies -1098.121604 Eh
Sum of electronic and thermal Energies -1098.107348 Eh
Sum of electronic and thermal Enthalpies -1098.106404 Eh
Sum of electronic and thermal Free Energies -1098.163677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3830 3.1565 -4.1745 5.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5317 -105.2953 -91.9219 -1.9854 -7.8553 -4.6505

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