GENERAL INFO

Title: 000142504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -763.449584277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5026 0.7077 -1.1062 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6590 -67.6719 -60.6687 -1.9050 5.6390 -1.1450

JOB |

Energies

Energy Value Units
SCF Done: -763.449488323 Eh
Zero-point correction 0.159550 Eh
Thermal correction to Energy 0.170629 Eh
Thermal correction to Enthalpy 0.171573 Eh
Thermal correction to Gibbs Free Energy 0.120428 Eh
Sum of electronic and zero-point Energies -763.289939 Eh
Sum of electronic and thermal Energies -763.278859 Eh
Sum of electronic and thermal Enthalpies -763.277915 Eh
Sum of electronic and thermal Free Energies -763.329061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4767 0.9481 0.9236 1.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8784 -67.5043 -59.9753 1.2726 5.7442 2.2772

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