GENERAL INFO

Title: 000152623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 O 5 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: -874.490574745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6714 -1.2257 2.7997 3.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6690 -69.2841 -71.3850 4.4263 1.9554 7.6290

JOB |

Energies

Energy Value Units
SCF Done: -874.490557601 Eh
Zero-point correction 0.138294 Eh
Thermal correction to Energy 0.151002 Eh
Thermal correction to Enthalpy 0.151946 Eh
Thermal correction to Gibbs Free Energy 0.097771 Eh
Sum of electronic and zero-point Energies -874.352264 Eh
Sum of electronic and thermal Energies -874.339555 Eh
Sum of electronic and thermal Enthalpies -874.338611 Eh
Sum of electronic and thermal Free Energies -874.392786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 -1.1829 2.8291 3.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9843 -68.3479 -71.7331 5.3669 1.8490 8.1864

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