GENERAL INFO

Title: 000163713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1354.67929841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6955 7.2420 2.3288 7.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2515 -137.8780 -132.6126 -11.3104 -4.2404 -0.6010

JOB |

Energies

Energy Value Units
SCF Done: -1354.67925853 Eh
Zero-point correction 0.283329 Eh
Thermal correction to Energy 0.302767 Eh
Thermal correction to Enthalpy 0.303711 Eh
Thermal correction to Gibbs Free Energy 0.232936 Eh
Sum of electronic and zero-point Energies -1354.395929 Eh
Sum of electronic and thermal Energies -1354.376492 Eh
Sum of electronic and thermal Enthalpies -1354.375547 Eh
Sum of electronic and thermal Free Energies -1354.446323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4149 7.6061 0.5776 7.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6172 -134.0135 -133.0965 9.6341 -0.4727 -2.5513

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