GENERAL INFO

Title: 000156429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1316.60373088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5984 -1.9343 -3.0567 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4208 -120.3058 -127.2967 -9.6183 -0.9439 6.7172

JOB |

Energies

Energy Value Units
SCF Done: -1316.60372917 Eh
Zero-point correction 0.277444 Eh
Thermal correction to Energy 0.297048 Eh
Thermal correction to Enthalpy 0.297992 Eh
Thermal correction to Gibbs Free Energy 0.227440 Eh
Sum of electronic and zero-point Energies -1316.326285 Eh
Sum of electronic and thermal Energies -1316.306681 Eh
Sum of electronic and thermal Enthalpies -1316.305737 Eh
Sum of electronic and thermal Free Energies -1316.376289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5134 1.8379 -3.1579 3.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2188 -124.0941 -128.2425 -12.2811 1.1579 -7.3619

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