GENERAL INFO

Title: 000227161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl2NO
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: -1705.70407929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3860 3.6568 0.8818 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2033 -153.7200 -138.0987 8.4565 1.0614 1.1193

JOB |

Energies

Energy Value Units
SCF Done: -1705.70410299 Eh
Zero-point correction 0.277264 Eh
Thermal correction to Energy 0.296148 Eh
Thermal correction to Enthalpy 0.297093 Eh
Thermal correction to Gibbs Free Energy 0.227052 Eh
Sum of electronic and zero-point Energies -1705.426839 Eh
Sum of electronic and thermal Energies -1705.407955 Eh
Sum of electronic and thermal Enthalpies -1705.407010 Eh
Sum of electronic and thermal Free Energies -1705.477051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3402 -3.6288 -1.0076 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9510 -153.1596 -138.0585 -11.3458 -2.0192 0.5896

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