GENERAL INFO

Title: 000144654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 P 1 Si 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: -1479.41330061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4729 -3.8147 1.6370 4.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6669 -112.1757 -97.9874 -2.4786 0.5680 4.0342

JOB |

Energies

Energy Value Units
SCF Done: -1479.41330478 Eh
Zero-point correction 0.207878 Eh
Thermal correction to Energy 0.224460 Eh
Thermal correction to Enthalpy 0.225404 Eh
Thermal correction to Gibbs Free Energy 0.160781 Eh
Sum of electronic and zero-point Energies -1479.205427 Eh
Sum of electronic and thermal Energies -1479.188845 Eh
Sum of electronic and thermal Enthalpies -1479.187901 Eh
Sum of electronic and thermal Free Energies -1479.252524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2083 -3.7708 0.5582 4.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5113 -106.5226 -98.4140 6.1397 -2.9433 4.4959

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