GENERAL INFO

Title: 000193623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 3 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: -1277.38169028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1732 1.8567 3.1317 3.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5302 -121.4277 -125.1862 -10.5088 -18.0584 -0.8564

JOB |

Energies

Energy Value Units
SCF Done: -1277.38170600 Eh
Zero-point correction 0.251257 Eh
Thermal correction to Energy 0.269582 Eh
Thermal correction to Enthalpy 0.270527 Eh
Thermal correction to Gibbs Free Energy 0.202001 Eh
Sum of electronic and zero-point Energies -1277.130449 Eh
Sum of electronic and thermal Energies -1277.112124 Eh
Sum of electronic and thermal Enthalpies -1277.111179 Eh
Sum of electronic and thermal Free Energies -1277.179705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5161 1.8574 -3.0934 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0375 -118.5782 -124.7015 14.2119 -18.4583 -1.2342

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