GENERAL INFO

Title: 000203096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 3 O 1
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: -1434.16946669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4801 -1.6575 -2.8221 3.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9861 -133.1263 -146.2025 2.3962 0.3496 1.1893

JOB |

Energies

Energy Value Units
SCF Done: -1434.16944694 Eh
Zero-point correction 0.350322 Eh
Thermal correction to Energy 0.372642 Eh
Thermal correction to Enthalpy 0.373586 Eh
Thermal correction to Gibbs Free Energy 0.294734 Eh
Sum of electronic and zero-point Energies -1433.819125 Eh
Sum of electronic and thermal Energies -1433.796805 Eh
Sum of electronic and thermal Enthalpies -1433.795861 Eh
Sum of electronic and thermal Free Energies -1433.874713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2228 0.9362 3.1655 3.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4465 -143.6621 -144.2326 -14.3226 -3.0475 2.8061

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