GENERAL INFO

Title: 000000654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2426
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: -800.526556072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1308 3.0068 -2.7496 4.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7746 -61.7647 -65.7741 -2.2493 1.3890 7.8948

JOB |

Energies

Energy Value Units
SCF Done: -800.526571856 Eh
Zero-point correction 0.156041 Eh
Thermal correction to Energy 0.168779 Eh
Thermal correction to Enthalpy 0.169723 Eh
Thermal correction to Gibbs Free Energy 0.115726 Eh
Sum of electronic and zero-point Energies -800.370531 Eh
Sum of electronic and thermal Energies -800.357793 Eh
Sum of electronic and thermal Enthalpies -800.356849 Eh
Sum of electronic and thermal Free Energies -800.410846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0509 -3.2150 2.5378 4.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4750 -63.0723 -64.3055 1.8298 -0.7080 7.9347

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