GENERAL INFO

Title: 000126841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -1022.36591486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0460 2.3578 -1.6315 3.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3083 -81.9608 -70.4142 4.6977 -6.1309 -6.3608

JOB |

Energies

Energy Value Units
SCF Done: -1022.36587993 Eh
Zero-point correction 0.099796 Eh
Thermal correction to Energy 0.113573 Eh
Thermal correction to Enthalpy 0.114517 Eh
Thermal correction to Gibbs Free Energy 0.057766 Eh
Sum of electronic and zero-point Energies -1022.266084 Eh
Sum of electronic and thermal Energies -1022.252307 Eh
Sum of electronic and thermal Enthalpies -1022.251363 Eh
Sum of electronic and thermal Free Energies -1022.308114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9568 -2.7407 -1.0322 3.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8885 -68.3182 -84.4469 -7.7382 -0.9690 -2.8041

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