GENERAL INFO

Title: 000296315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186345
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: -1151.72948149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3518 0.9491 -1.1967 4.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0379 -109.1486 -112.4174 0.2521 -7.2675 0.9863

JOB |

Energies

Energy Value Units
SCF Done: -1151.72943007 Eh
Zero-point correction 0.319970 Eh
Thermal correction to Energy 0.339624 Eh
Thermal correction to Enthalpy 0.340568 Eh
Thermal correction to Gibbs Free Energy 0.268549 Eh
Sum of electronic and zero-point Energies -1151.409460 Eh
Sum of electronic and thermal Energies -1151.389806 Eh
Sum of electronic and thermal Enthalpies -1151.388862 Eh
Sum of electronic and thermal Free Energies -1151.460882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3517 -1.2598 -0.8621 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1995 -110.0208 -111.5895 2.2928 6.8606 -1.7773

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