GENERAL INFO

Title: 000224643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31Cl2NO
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: -1791.33903631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5874 0.0272 -0.4243 0.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4097 -151.4032 -159.3151 1.4021 4.6031 0.6373

JOB |

Energies

Energy Value Units
SCF Done: -1791.33901042 Eh
Zero-point correction 0.460696 Eh
Thermal correction to Energy 0.488617 Eh
Thermal correction to Enthalpy 0.489561 Eh
Thermal correction to Gibbs Free Energy 0.398623 Eh
Sum of electronic and zero-point Energies -1790.878314 Eh
Sum of electronic and thermal Energies -1790.850393 Eh
Sum of electronic and thermal Enthalpies -1790.849449 Eh
Sum of electronic and thermal Free Energies -1790.940387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 0.4078 0.0684 0.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4012 -158.8977 -151.5972 -4.6324 0.9523 -1.3890

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