GENERAL INFO

Title: 000240679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClN2
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: -1301.34850550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8335 1.2926 -0.3855 2.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5791 -128.3800 -129.5902 -6.3286 -0.5713 3.0707

JOB |

Energies

Energy Value Units
SCF Done: -1301.34855483 Eh
Zero-point correction 0.284646 Eh
Thermal correction to Energy 0.303342 Eh
Thermal correction to Enthalpy 0.304286 Eh
Thermal correction to Gibbs Free Energy 0.234268 Eh
Sum of electronic and zero-point Energies -1301.063909 Eh
Sum of electronic and thermal Energies -1301.045213 Eh
Sum of electronic and thermal Enthalpies -1301.044269 Eh
Sum of electronic and thermal Free Energies -1301.114287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5297 1.6725 0.2148 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8158 -130.4320 -128.4935 2.5977 -2.5523 -2.6567

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