GENERAL INFO

Title: 000099408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 O 1 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: -927.150831076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7841 -0.9595 4.0526 4.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6718 -101.2152 -112.2720 -0.1306 4.1117 2.3461

JOB |

Energies

Energy Value Units
SCF Done: -927.150860447 Eh
Zero-point correction 0.374619 Eh
Thermal correction to Energy 0.393363 Eh
Thermal correction to Enthalpy 0.394308 Eh
Thermal correction to Gibbs Free Energy 0.326786 Eh
Sum of electronic and zero-point Energies -926.776241 Eh
Sum of electronic and thermal Energies -926.757497 Eh
Sum of electronic and thermal Enthalpies -926.756553 Eh
Sum of electronic and thermal Free Energies -926.824074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4105 -1.5219 -4.0277 4.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5645 -100.2293 -112.0515 0.4984 -3.0818 -3.5370

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