GENERAL INFO

Title: 000044886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28536
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: -1039.36333974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5843 -4.5721 -0.9425 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7101 -133.0629 -106.3451 1.2617 -4.4258 -3.5442

JOB |

Energies

Energy Value Units
SCF Done: -1039.36311999 Eh
Zero-point correction 0.373798 Eh
Thermal correction to Energy 0.395484 Eh
Thermal correction to Enthalpy 0.396428 Eh
Thermal correction to Gibbs Free Energy 0.317645 Eh
Sum of electronic and zero-point Energies -1038.989322 Eh
Sum of electronic and thermal Energies -1038.967636 Eh
Sum of electronic and thermal Enthalpies -1038.966692 Eh
Sum of electronic and thermal Free Energies -1039.045475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 -4.1038 2.2273 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8499 -127.2250 -111.2668 -2.2631 -3.9918 10.7784

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