GENERAL INFO

Title: 000143067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1032.74808244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7398 2.8880 2.3482 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6502 -90.3076 -91.9645 -5.9437 -4.1407 0.4567

JOB |

Energies

Energy Value Units
SCF Done: -1032.74807284 Eh
Zero-point correction 0.211635 Eh
Thermal correction to Energy 0.226614 Eh
Thermal correction to Enthalpy 0.227559 Eh
Thermal correction to Gibbs Free Energy 0.168101 Eh
Sum of electronic and zero-point Energies -1032.536438 Eh
Sum of electronic and thermal Energies -1032.521458 Eh
Sum of electronic and thermal Enthalpies -1032.520514 Eh
Sum of electronic and thermal Free Energies -1032.579972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5851 -3.7902 0.0359 4.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2877 -87.3208 -91.7565 -8.5744 0.0792 0.0549

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