GENERAL INFO

Title: 000142563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -800.483008435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 -1.4622 2.4914 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3793 -62.5136 -66.4943 0.7899 -1.1785 5.3116

JOB |

Energies

Energy Value Units
SCF Done: -800.483004799 Eh
Zero-point correction 0.155777 Eh
Thermal correction to Energy 0.168786 Eh
Thermal correction to Enthalpy 0.169730 Eh
Thermal correction to Gibbs Free Energy 0.115816 Eh
Sum of electronic and zero-point Energies -800.327228 Eh
Sum of electronic and thermal Energies -800.314219 Eh
Sum of electronic and thermal Enthalpies -800.313274 Eh
Sum of electronic and thermal Free Energies -800.367189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2336 1.2211 2.6124 2.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6067 -59.7800 -69.1520 3.4406 3.3626 -3.8630

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