GENERAL INFO

Title: 000130424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 1 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: -1398.73432274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7262 1.7736 -0.0034 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5565 -138.1591 -135.6086 9.4691 -0.3881 3.3968

JOB |

Energies

Energy Value Units
SCF Done: -1398.73427399 Eh
Zero-point correction 0.323323 Eh
Thermal correction to Energy 0.343078 Eh
Thermal correction to Enthalpy 0.344022 Eh
Thermal correction to Gibbs Free Energy 0.274246 Eh
Sum of electronic and zero-point Energies -1398.410951 Eh
Sum of electronic and thermal Energies -1398.391196 Eh
Sum of electronic and thermal Enthalpies -1398.390252 Eh
Sum of electronic and thermal Free Energies -1398.460028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1065 1.5587 -0.1375 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4888 -133.8876 -135.1391 -9.9992 -0.4810 -2.9742

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