GENERAL INFO

Title: 000131801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 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: -1501.67358487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7660 0.5051 -2.8362 2.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1038 -132.3655 -137.7645 -3.3807 -3.1516 5.9874

JOB |

Energies

Energy Value Units
SCF Done: -1501.67352189 Eh
Zero-point correction 0.395682 Eh
Thermal correction to Energy 0.415760 Eh
Thermal correction to Enthalpy 0.416705 Eh
Thermal correction to Gibbs Free Energy 0.346448 Eh
Sum of electronic and zero-point Energies -1501.277840 Eh
Sum of electronic and thermal Energies -1501.257761 Eh
Sum of electronic and thermal Enthalpies -1501.256817 Eh
Sum of electronic and thermal Free Energies -1501.327074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8520 0.5827 2.7969 2.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5673 -132.2020 -136.6605 3.1292 -2.8150 -6.2542

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