GENERAL INFO

Title: 000013839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -1000.13838628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8743 -2.1657 3.2544 4.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8627 -105.2297 -106.3346 8.4115 -1.2679 11.2788

JOB |

Energies

Energy Value Units
SCF Done: -1000.13838704 Eh
Zero-point correction 0.347574 Eh
Thermal correction to Energy 0.368972 Eh
Thermal correction to Enthalpy 0.369916 Eh
Thermal correction to Gibbs Free Energy 0.292306 Eh
Sum of electronic and zero-point Energies -999.790813 Eh
Sum of electronic and thermal Energies -999.769415 Eh
Sum of electronic and thermal Enthalpies -999.768471 Eh
Sum of electronic and thermal Free Energies -999.846081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3178 1.1574 -3.4760 4.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1468 -97.4486 -110.3742 -8.2597 4.9011 8.7793

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