GENERAL INFO

Title: 000112655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1188.25403245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 2.5140 2.1802 4.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6817 -123.9805 -122.1055 6.7069 3.3015 -9.6463

JOB |

Energies

Energy Value Units
SCF Done: -1188.25405254 Eh
Zero-point correction 0.346838 Eh
Thermal correction to Energy 0.369246 Eh
Thermal correction to Enthalpy 0.370190 Eh
Thermal correction to Gibbs Free Energy 0.292914 Eh
Sum of electronic and zero-point Energies -1187.907214 Eh
Sum of electronic and thermal Energies -1187.884807 Eh
Sum of electronic and thermal Enthalpies -1187.883863 Eh
Sum of electronic and thermal Free Energies -1187.961139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2817 2.7507 -1.8328 4.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4043 -124.7420 -120.4395 -7.1717 2.2426 8.4415

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