GENERAL INFO

Title: 000184741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 2 N 1 O 3 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: -2032.36557815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5951 -1.7581 2.2615 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2381 -154.2563 -140.1589 18.3046 -9.1700 5.3689

JOB |

Energies

Energy Value Units
SCF Done: -2032.36559270 Eh
Zero-point correction 0.279247 Eh
Thermal correction to Energy 0.304381 Eh
Thermal correction to Enthalpy 0.305325 Eh
Thermal correction to Gibbs Free Energy 0.220182 Eh
Sum of electronic and zero-point Energies -2032.086346 Eh
Sum of electronic and thermal Energies -2032.061212 Eh
Sum of electronic and thermal Enthalpies -2032.060268 Eh
Sum of electronic and thermal Free Energies -2032.145411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0123 -2.5434 1.0322 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7012 -150.8081 -147.4054 -18.7868 12.0070 9.1301

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