GENERAL INFO

Title: 000151218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -873.288337082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 2.5339 -0.0964 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1028 -68.4444 -69.3320 0.4625 0.8582 -3.7763

JOB |

Energies

Energy Value Units
SCF Done: -873.288376759 Eh
Zero-point correction 0.114998 Eh
Thermal correction to Energy 0.127042 Eh
Thermal correction to Enthalpy 0.127986 Eh
Thermal correction to Gibbs Free Energy 0.075710 Eh
Sum of electronic and zero-point Energies -873.173379 Eh
Sum of electronic and thermal Energies -873.161334 Eh
Sum of electronic and thermal Enthalpies -873.160390 Eh
Sum of electronic and thermal Free Energies -873.212667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1092 2.4760 -0.5374 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1456 -66.8103 -71.1316 -1.3584 0.3694 3.1027

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