GENERAL INFO

Title: 000237880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27O3P
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: -1039.40693015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8849 -1.8245 0.0923 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1924 -114.1086 -109.8642 -7.2837 2.7320 3.8245

JOB |

Energies

Energy Value Units
SCF Done: -1039.40681388 Eh
Zero-point correction 0.375255 Eh
Thermal correction to Energy 0.397671 Eh
Thermal correction to Enthalpy 0.398615 Eh
Thermal correction to Gibbs Free Energy 0.320961 Eh
Sum of electronic and zero-point Energies -1039.031558 Eh
Sum of electronic and thermal Energies -1039.009143 Eh
Sum of electronic and thermal Enthalpies -1039.008199 Eh
Sum of electronic and thermal Free Energies -1039.085853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2821 -1.8235 1.3857 2.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8450 -117.3581 -109.0463 2.1342 -1.7969 2.9857

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