GENERAL INFO

Title: 000083809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 Cl 1 N 3 O 2
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: -1361.84406307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6046 -0.2290 1.6113 4.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6173 -140.4742 -138.3864 1.2965 2.9421 7.3156

JOB |

Energies

Energy Value Units
SCF Done: -1361.84401085 Eh
Zero-point correction 0.422608 Eh
Thermal correction to Energy 0.445787 Eh
Thermal correction to Enthalpy 0.446732 Eh
Thermal correction to Gibbs Free Energy 0.366737 Eh
Sum of electronic and zero-point Energies -1361.421403 Eh
Sum of electronic and thermal Energies -1361.398223 Eh
Sum of electronic and thermal Enthalpies -1361.397279 Eh
Sum of electronic and thermal Free Energies -1361.477274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6739 0.1078 1.4107 4.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0284 -141.2207 -137.3273 1.9017 -1.8053 -7.0188

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