GENERAL INFO

Title: 000239059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClN2O
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: -1376.48943284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7601 0.7641 -2.6813 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6403 -132.5937 -139.3129 2.0844 -0.1603 5.2683

JOB |

Energies

Energy Value Units
SCF Done: -1376.48933541 Eh
Zero-point correction 0.289398 Eh
Thermal correction to Energy 0.309061 Eh
Thermal correction to Enthalpy 0.310006 Eh
Thermal correction to Gibbs Free Energy 0.236849 Eh
Sum of electronic and zero-point Energies -1376.199937 Eh
Sum of electronic and thermal Energies -1376.180274 Eh
Sum of electronic and thermal Enthalpies -1376.179330 Eh
Sum of electronic and thermal Free Energies -1376.252487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3062 -0.6724 -2.7941 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4451 -132.1822 -140.1169 0.5769 -0.8304 -5.3659

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