GENERAL INFO

Title: 000100508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 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: -1495.71957152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7140 -0.0159 -0.1810 9.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0982 -111.3002 -120.1833 -0.0484 -0.1010 -2.3963

JOB |

Energies

Energy Value Units
SCF Done: -1495.71954367 Eh
Zero-point correction 0.267739 Eh
Thermal correction to Energy 0.284539 Eh
Thermal correction to Enthalpy 0.285483 Eh
Thermal correction to Gibbs Free Energy 0.222095 Eh
Sum of electronic and zero-point Energies -1495.451805 Eh
Sum of electronic and thermal Energies -1495.435004 Eh
Sum of electronic and thermal Enthalpies -1495.434060 Eh
Sum of electronic and thermal Free Energies -1495.497449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7131 -0.0368 -0.1916 9.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8862 -110.6953 -120.7865 -0.0466 -0.0007 0.0244

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