GENERAL INFO

Title: 000074190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -722.028967320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7935 2.5477 -0.1198 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2039 -56.1343 -43.7064 6.0332 -0.2124 0.5286

JOB |

Energies

Energy Value Units
SCF Done: -722.028957096 Eh
Zero-point correction 0.099412 Eh
Thermal correction to Energy 0.108749 Eh
Thermal correction to Enthalpy 0.109693 Eh
Thermal correction to Gibbs Free Energy 0.064565 Eh
Sum of electronic and zero-point Energies -721.929545 Eh
Sum of electronic and thermal Energies -721.920208 Eh
Sum of electronic and thermal Enthalpies -721.919264 Eh
Sum of electronic and thermal Free Energies -721.964393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6987 0.1113 -2.5757 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5747 -43.7139 -57.0407 0.2997 -5.1879 0.6347

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