GENERAL INFO

Title: 000074155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1039.39771751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 0.0719 -1.7018 1.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0064 -102.0319 -107.5826 0.1201 -0.1307 0.0701

JOB |

Energies

Energy Value Units
SCF Done: -1039.39761390 Eh
Zero-point correction 0.373195 Eh
Thermal correction to Energy 0.393800 Eh
Thermal correction to Enthalpy 0.394744 Eh
Thermal correction to Gibbs Free Energy 0.320015 Eh
Sum of electronic and zero-point Energies -1039.024419 Eh
Sum of electronic and thermal Energies -1039.003814 Eh
Sum of electronic and thermal Enthalpies -1039.002870 Eh
Sum of electronic and thermal Free Energies -1039.077599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0439 0.0291 -1.7022 1.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0719 -101.9654 -107.8703 -0.1054 -0.0237 -0.0463

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