GENERAL INFO

Title: 000266225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27ClN2O
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: -1269.57635274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0361 -0.8552 -1.6905 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6659 -135.3375 -126.6755 6.4933 -1.8586 1.2645

JOB |

Energies

Energy Value Units
SCF Done: -1269.57632696 Eh
Zero-point correction 0.408578 Eh
Thermal correction to Energy 0.429035 Eh
Thermal correction to Enthalpy 0.429980 Eh
Thermal correction to Gibbs Free Energy 0.360247 Eh
Sum of electronic and zero-point Energies -1269.167749 Eh
Sum of electronic and thermal Energies -1269.147292 Eh
Sum of electronic and thermal Enthalpies -1269.146347 Eh
Sum of electronic and thermal Free Energies -1269.216080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 -1.0533 -1.6237 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0453 -134.2057 -126.9138 6.9354 -1.8797 1.5452

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