GENERAL INFO

Title: 000152153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 O 7 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: -1024.75452057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3089 1.6304 1.1427 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6883 -79.4632 -76.1059 14.3622 -5.1133 -2.3527

JOB |

Energies

Energy Value Units
SCF Done: -1024.75447351 Eh
Zero-point correction 0.145478 Eh
Thermal correction to Energy 0.159822 Eh
Thermal correction to Enthalpy 0.160766 Eh
Thermal correction to Gibbs Free Energy 0.103454 Eh
Sum of electronic and zero-point Energies -1024.608996 Eh
Sum of electronic and thermal Energies -1024.594652 Eh
Sum of electronic and thermal Enthalpies -1024.593708 Eh
Sum of electronic and thermal Free Energies -1024.651020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4885 -1.4125 0.1756 5.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1525 -79.6980 -72.8959 5.6410 11.9083 0.0897

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