GENERAL INFO

Title: 000059389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 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: -1150.57469715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2160 -1.2099 2.3771 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3177 -109.5456 -111.0221 0.6563 4.9876 0.6178

JOB |

Energies

Energy Value Units
SCF Done: -1150.57467093 Eh
Zero-point correction 0.297367 Eh
Thermal correction to Energy 0.316105 Eh
Thermal correction to Enthalpy 0.317049 Eh
Thermal correction to Gibbs Free Energy 0.248273 Eh
Sum of electronic and zero-point Energies -1150.277304 Eh
Sum of electronic and thermal Energies -1150.258566 Eh
Sum of electronic and thermal Enthalpies -1150.257622 Eh
Sum of electronic and thermal Free Energies -1150.326398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1650 -0.8376 -2.5564 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3370 -108.9703 -111.6469 -2.3388 4.6762 -0.2668

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