GENERAL INFO

Title: 000145983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Cl 1 O 2 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: -1227.39423882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7591 2.5852 1.9588 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3340 -82.0525 -93.6845 -11.3951 -2.1382 -4.0982

JOB |

Energies

Energy Value Units
SCF Done: -1227.39437113 Eh
Zero-point correction 0.222275 Eh
Thermal correction to Energy 0.237800 Eh
Thermal correction to Enthalpy 0.238745 Eh
Thermal correction to Gibbs Free Energy 0.179463 Eh
Sum of electronic and zero-point Energies -1227.172096 Eh
Sum of electronic and thermal Energies -1227.156571 Eh
Sum of electronic and thermal Enthalpies -1227.155627 Eh
Sum of electronic and thermal Free Energies -1227.214909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2288 -1.0306 2.7538 3.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4734 -82.2431 -87.9567 -6.9371 7.8242 -5.7377

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