GENERAL INFO

Title: 000013130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10256
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: -682.770615096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0579 -2.3772 0.3025 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8490 -48.0559 -36.8314 -6.6170 0.7521 1.3988

JOB |

Energies

Energy Value Units
SCF Done: -682.770621891 Eh
Zero-point correction 0.071418 Eh
Thermal correction to Energy 0.079479 Eh
Thermal correction to Enthalpy 0.080423 Eh
Thermal correction to Gibbs Free Energy 0.038901 Eh
Sum of electronic and zero-point Energies -682.699204 Eh
Sum of electronic and thermal Energies -682.691143 Eh
Sum of electronic and thermal Enthalpies -682.690199 Eh
Sum of electronic and thermal Free Energies -682.731721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9397 -0.0214 2.4452 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0516 -36.6597 -49.5315 -0.0381 -6.0792 0.0573

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