GENERAL INFO

Title: 000295324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O
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: -1338.50335696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6817 2.2006 0.0775 2.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8848 -126.1360 -143.5656 -10.0573 -0.4161 0.5791

JOB |

Energies

Energy Value Units
SCF Done: -1338.50337081 Eh
Zero-point correction 0.284893 Eh
Thermal correction to Energy 0.304232 Eh
Thermal correction to Enthalpy 0.305176 Eh
Thermal correction to Gibbs Free Energy 0.234425 Eh
Sum of electronic and zero-point Energies -1338.218478 Eh
Sum of electronic and thermal Energies -1338.199139 Eh
Sum of electronic and thermal Enthalpies -1338.198194 Eh
Sum of electronic and thermal Free Energies -1338.268946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5848 2.2726 0.0047 2.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3444 -125.7691 -143.5863 10.9524 0.0183 -0.0477

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