GENERAL INFO

Title: 000036639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1107.90219629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3467 -0.5162 -0.0111 0.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7785 -93.4047 -91.3635 -0.5404 -2.3172 2.2274

JOB |

Energies

Energy Value Units
SCF Done: -1107.90216856 Eh
Zero-point correction 0.217560 Eh
Thermal correction to Energy 0.233397 Eh
Thermal correction to Enthalpy 0.234341 Eh
Thermal correction to Gibbs Free Energy 0.173337 Eh
Sum of electronic and zero-point Energies -1107.684609 Eh
Sum of electronic and thermal Energies -1107.668772 Eh
Sum of electronic and thermal Enthalpies -1107.667828 Eh
Sum of electronic and thermal Free Energies -1107.728832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3861 0.4654 0.1406 0.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9773 -92.4023 -91.2140 -1.6184 3.3575 -2.9151

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