GENERAL INFO

Title: 000032292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 2 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: -885.735477376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5295 1.8519 5.4376 5.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9593 -89.4453 -97.4261 3.3577 10.6538 -4.7559

JOB |

Energies

Energy Value Units
SCF Done: -885.735473122 Eh
Zero-point correction 0.315286 Eh
Thermal correction to Energy 0.334260 Eh
Thermal correction to Enthalpy 0.335204 Eh
Thermal correction to Gibbs Free Energy 0.264876 Eh
Sum of electronic and zero-point Energies -885.420187 Eh
Sum of electronic and thermal Energies -885.401214 Eh
Sum of electronic and thermal Enthalpies -885.400269 Eh
Sum of electronic and thermal Free Energies -885.470597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 1.7602 -5.4703 5.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7467 -89.1662 -97.7437 -2.9540 10.0340 4.4495

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