GENERAL INFO

Title: 000075795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 O 4 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: -682.772401837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3516 1.9422 1.1655 2.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3807 -51.3194 -36.2515 -1.0641 -0.8553 -2.7516

JOB |

Energies

Energy Value Units
SCF Done: -682.772421791 Eh
Zero-point correction 0.072871 Eh
Thermal correction to Energy 0.080905 Eh
Thermal correction to Enthalpy 0.081850 Eh
Thermal correction to Gibbs Free Energy 0.040798 Eh
Sum of electronic and zero-point Energies -682.699551 Eh
Sum of electronic and thermal Energies -682.691516 Eh
Sum of electronic and thermal Enthalpies -682.690572 Eh
Sum of electronic and thermal Free Energies -682.731624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9993 0.3772 -2.4119 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0682 -39.4552 -47.6856 0.6588 -2.3958 6.7471

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