GENERAL INFO

Title: 000038783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1238.19753387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3281 -1.0234 -0.4936 4.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8322 -111.8345 -115.6332 12.5867 8.1708 1.1563

JOB |

Energies

Energy Value Units
SCF Done: -1238.19755702 Eh
Zero-point correction 0.226000 Eh
Thermal correction to Energy 0.242784 Eh
Thermal correction to Enthalpy 0.243728 Eh
Thermal correction to Gibbs Free Energy 0.177850 Eh
Sum of electronic and zero-point Energies -1237.971557 Eh
Sum of electronic and thermal Energies -1237.954773 Eh
Sum of electronic and thermal Enthalpies -1237.953829 Eh
Sum of electronic and thermal Free Energies -1238.019707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2770 -1.3143 0.0322 4.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2553 -111.2201 -115.3926 -15.1132 -0.0616 0.5536

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