GENERAL INFO

Title: 000053770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Cl 1 N 3 O 1
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: -1284.31933372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0012 1.0770 3.4415 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6346 -127.0391 -126.7153 3.9510 9.4535 2.1591

JOB |

Energies

Energy Value Units
SCF Done: -1284.31924055 Eh
Zero-point correction 0.369141 Eh
Thermal correction to Energy 0.390930 Eh
Thermal correction to Enthalpy 0.391874 Eh
Thermal correction to Gibbs Free Energy 0.315090 Eh
Sum of electronic and zero-point Energies -1283.950100 Eh
Sum of electronic and thermal Energies -1283.928311 Eh
Sum of electronic and thermal Enthalpies -1283.927367 Eh
Sum of electronic and thermal Free Energies -1284.004150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0373 -0.8264 3.4792 4.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6943 -128.6593 -124.8277 -0.8186 9.5071 0.0249

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