GENERAL INFO

Title: 000004235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 O 2
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: -1224.50058512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 3.2503 0.5118 3.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4872 -104.1963 -117.0912 0.8480 2.4828 -6.6489

JOB |

Energies

Energy Value Units
SCF Done: -1224.50057563 Eh
Zero-point correction 0.283332 Eh
Thermal correction to Energy 0.299769 Eh
Thermal correction to Enthalpy 0.300714 Eh
Thermal correction to Gibbs Free Energy 0.236871 Eh
Sum of electronic and zero-point Energies -1224.217243 Eh
Sum of electronic and thermal Energies -1224.200806 Eh
Sum of electronic and thermal Enthalpies -1224.199862 Eh
Sum of electronic and thermal Free Energies -1224.263705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3215 -3.1081 -1.0707 3.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5433 -102.3021 -119.2611 0.3178 -2.6804 -4.2548

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