GENERAL INFO

Title: 000052008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1206.24053850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6501 0.1084 2.8381 17.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4346 -97.5520 -96.1302 15.6894 12.1494 11.5182

JOB |

Energies

Energy Value Units
SCF Done: -1206.24055364 Eh
Zero-point correction 0.330706 Eh
Thermal correction to Energy 0.350094 Eh
Thermal correction to Enthalpy 0.351038 Eh
Thermal correction to Gibbs Free Energy 0.281302 Eh
Sum of electronic and zero-point Energies -1205.909848 Eh
Sum of electronic and thermal Energies -1205.890460 Eh
Sum of electronic and thermal Enthalpies -1205.889516 Eh
Sum of electronic and thermal Free Energies -1205.959251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3611 0.3682 2.9710 17.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1008 -80.3961 -107.5388 22.2087 -1.1614 5.0547

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