GENERAL INFO

Title: 000257078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClN2O
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: -1151.81406907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0863 -1.2703 -1.1326 2.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6426 -112.9734 -108.1016 5.8192 2.9452 -0.5505

JOB |

Energies

Energy Value Units
SCF Done: -1151.81395930 Eh
Zero-point correction 0.327897 Eh
Thermal correction to Energy 0.343696 Eh
Thermal correction to Enthalpy 0.344640 Eh
Thermal correction to Gibbs Free Energy 0.283329 Eh
Sum of electronic and zero-point Energies -1151.486062 Eh
Sum of electronic and thermal Energies -1151.470264 Eh
Sum of electronic and thermal Enthalpies -1151.469319 Eh
Sum of electronic and thermal Free Energies -1151.530630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9437 1.7088 -0.5152 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7906 -111.7629 -108.5827 7.2468 -0.2018 -1.6308

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