GENERAL INFO

Title: 000173926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1655.77785637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2785 1.8421 -3.5998 5.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4627 -146.7296 -157.8882 -15.9271 11.8156 3.5650

JOB |

Energies

Energy Value Units
SCF Done: -1655.77783012 Eh
Zero-point correction 0.478651 Eh
Thermal correction to Energy 0.506951 Eh
Thermal correction to Enthalpy 0.507895 Eh
Thermal correction to Gibbs Free Energy 0.415789 Eh
Sum of electronic and zero-point Energies -1655.299179 Eh
Sum of electronic and thermal Energies -1655.270880 Eh
Sum of electronic and thermal Enthalpies -1655.269935 Eh
Sum of electronic and thermal Free Energies -1655.362041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4406 2.9478 3.5284 5.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2974 -154.4428 -156.3776 15.4980 6.3541 -6.9799

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