GENERAL INFO

Title: 000075574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48953
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: -800.534135004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2978 3.2886 0.5768 3.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8480 -67.2901 -58.2339 8.3883 3.3411 -3.0580

JOB |

Energies

Energy Value Units
SCF Done: -800.534145527 Eh
Zero-point correction 0.155665 Eh
Thermal correction to Energy 0.168136 Eh
Thermal correction to Enthalpy 0.169081 Eh
Thermal correction to Gibbs Free Energy 0.116456 Eh
Sum of electronic and zero-point Energies -800.378480 Eh
Sum of electronic and thermal Energies -800.366009 Eh
Sum of electronic and thermal Enthalpies -800.365065 Eh
Sum of electronic and thermal Free Energies -800.417690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2486 -3.3481 0.2492 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0256 -68.2242 -57.7956 7.8593 -2.4782 2.4479

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