GENERAL INFO

Title: 000255712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21Cl2NO
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: -1709.28042993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4287 -0.2981 1.0992 4.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3815 -158.4170 -130.1129 -0.9137 -7.7358 6.5120

JOB |

Energies

Energy Value Units
SCF Done: -1709.28043707 Eh
Zero-point correction 0.340757 Eh
Thermal correction to Energy 0.362614 Eh
Thermal correction to Enthalpy 0.363558 Eh
Thermal correction to Gibbs Free Energy 0.286434 Eh
Sum of electronic and zero-point Energies -1708.939680 Eh
Sum of electronic and thermal Energies -1708.917823 Eh
Sum of electronic and thermal Enthalpies -1708.916879 Eh
Sum of electronic and thermal Free Energies -1708.994003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3769 -1.0598 0.7934 4.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1081 -159.2247 -128.7872 -0.9146 -6.9233 -3.7095

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