GENERAL INFO

Title: 000189362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 5
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: -1394.71624826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0367 3.8405 -2.6133 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0140 -147.1653 -141.6249 -14.3021 2.1506 5.3011

JOB |

Energies

Energy Value Units
SCF Done: -1394.71620730 Eh
Zero-point correction 0.387971 Eh
Thermal correction to Energy 0.412039 Eh
Thermal correction to Enthalpy 0.412983 Eh
Thermal correction to Gibbs Free Energy 0.331346 Eh
Sum of electronic and zero-point Energies -1394.328236 Eh
Sum of electronic and thermal Energies -1394.304168 Eh
Sum of electronic and thermal Enthalpies -1394.303224 Eh
Sum of electronic and thermal Free Energies -1394.384862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2956 -3.9825 2.1443 5.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3761 -145.8489 -140.4960 13.8583 -0.4899 3.7702

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