GENERAL INFO

Title: 000008304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -921.655779241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1093 -0.1108 -1.2484 1.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7655 -81.9064 -89.1869 -0.1915 0.1004 -0.1515

JOB |

Energies

Energy Value Units
SCF Done: -921.655707133 Eh
Zero-point correction 0.288997 Eh
Thermal correction to Energy 0.307356 Eh
Thermal correction to Enthalpy 0.308300 Eh
Thermal correction to Gibbs Free Energy 0.237900 Eh
Sum of electronic and zero-point Energies -921.366711 Eh
Sum of electronic and thermal Energies -921.348351 Eh
Sum of electronic and thermal Enthalpies -921.347407 Eh
Sum of electronic and thermal Free Energies -921.417807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1157 -0.0105 -1.2532 1.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6552 -82.0262 -89.6211 -0.0836 0.0394 0.1563

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