GENERAL INFO

Title: 000117458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 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: -1346.38143246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2456 -1.6502 -2.9249 3.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6682 -117.1181 -109.9403 0.4176 -0.1407 -5.7449

JOB |

Energies

Energy Value Units
SCF Done: -1346.38146018 Eh
Zero-point correction 0.262400 Eh
Thermal correction to Energy 0.280000 Eh
Thermal correction to Enthalpy 0.280944 Eh
Thermal correction to Gibbs Free Energy 0.215062 Eh
Sum of electronic and zero-point Energies -1346.119060 Eh
Sum of electronic and thermal Energies -1346.101461 Eh
Sum of electronic and thermal Enthalpies -1346.100516 Eh
Sum of electronic and thermal Free Energies -1346.166399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.8587 -3.2558 3.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6562 -113.4160 -111.7031 0.0723 0.2592 -5.5567

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