GENERAL INFO

Title: 000033761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1241.74058852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3752 -1.4411 4.0801 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5450 -112.2560 -120.8879 -6.9727 3.9347 3.4774

JOB |

Energies

Energy Value Units
SCF Done: -1241.74055376 Eh
Zero-point correction 0.291230 Eh
Thermal correction to Energy 0.311344 Eh
Thermal correction to Enthalpy 0.312288 Eh
Thermal correction to Gibbs Free Energy 0.239986 Eh
Sum of electronic and zero-point Energies -1241.449324 Eh
Sum of electronic and thermal Energies -1241.429210 Eh
Sum of electronic and thermal Enthalpies -1241.428266 Eh
Sum of electronic and thermal Free Energies -1241.500568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3514 -0.8301 -4.2485 4.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5941 -110.5593 -122.6930 8.2902 4.9751 -2.6262

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