GENERAL INFO

Title: 000125437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 O 6 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: -949.630127143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7645 -1.4104 -4.7331 6.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3368 -73.3351 -76.4392 2.2462 -0.8267 5.6417

JOB |

Energies

Energy Value Units
SCF Done: -949.630173572 Eh
Zero-point correction 0.141868 Eh
Thermal correction to Energy 0.154714 Eh
Thermal correction to Enthalpy 0.155658 Eh
Thermal correction to Gibbs Free Energy 0.102236 Eh
Sum of electronic and zero-point Energies -949.488306 Eh
Sum of electronic and thermal Energies -949.475460 Eh
Sum of electronic and thermal Enthalpies -949.474516 Eh
Sum of electronic and thermal Free Energies -949.527938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5633 -2.3771 -4.5405 6.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8309 -71.9972 -79.0586 1.5468 -2.3882 4.3232

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