GENERAL INFO

Title: 000084816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 O 3 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: -723.001853868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2786 5.5279 -3.2158 6.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1359 -54.2206 -53.0597 2.4964 9.1371 2.3911

JOB |

Energies

Energy Value Units
SCF Done: -723.001846920 Eh
Zero-point correction 0.109287 Eh
Thermal correction to Energy 0.118218 Eh
Thermal correction to Enthalpy 0.119162 Eh
Thermal correction to Gibbs Free Energy 0.075022 Eh
Sum of electronic and zero-point Energies -722.892560 Eh
Sum of electronic and thermal Energies -722.883629 Eh
Sum of electronic and thermal Enthalpies -722.882685 Eh
Sum of electronic and thermal Free Energies -722.926824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1908 4.1253 4.9090 6.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6587 -53.2139 -55.5707 -6.9443 7.1370 -1.9787

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