GENERAL INFO

Title: 000190219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 Cl 1 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: -1341.77598815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2190 4.1026 0.5468 4.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9779 -100.9892 -99.1777 -2.2129 3.9876 -3.2373

JOB |

Energies

Energy Value Units
SCF Done: -1341.77593975 Eh
Zero-point correction 0.254855 Eh
Thermal correction to Energy 0.272980 Eh
Thermal correction to Enthalpy 0.273924 Eh
Thermal correction to Gibbs Free Energy 0.206390 Eh
Sum of electronic and zero-point Energies -1341.521085 Eh
Sum of electronic and thermal Energies -1341.502960 Eh
Sum of electronic and thermal Enthalpies -1341.502016 Eh
Sum of electronic and thermal Free Energies -1341.569550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2531 -3.7335 1.7824 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7707 -100.1764 -101.8348 -3.0343 -2.7416 3.8208

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