GENERAL INFO

Title: 000224804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27Cl2NO
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: -1712.83987160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0856 -3.0190 -3.6181 6.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8905 -136.7650 -146.3212 -8.5418 -1.0248 0.5534

JOB |

Energies

Energy Value Units
SCF Done: -1712.83985771 Eh
Zero-point correction 0.405470 Eh
Thermal correction to Energy 0.430186 Eh
Thermal correction to Enthalpy 0.431130 Eh
Thermal correction to Gibbs Free Energy 0.346712 Eh
Sum of electronic and zero-point Energies -1712.434388 Eh
Sum of electronic and thermal Energies -1712.409672 Eh
Sum of electronic and thermal Enthalpies -1712.408728 Eh
Sum of electronic and thermal Free Energies -1712.493145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3084 -3.1188 -3.1883 6.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5627 -134.9363 -146.1281 -5.9312 1.1097 0.3172

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