GENERAL INFO

Title: 000252551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19ClN2O
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: -1531.12325800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2214 1.3068 -1.2141 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5034 -157.3350 -149.1420 5.3525 -6.5338 6.0507

JOB |

Energies

Energy Value Units
SCF Done: -1531.12332666 Eh
Zero-point correction 0.359267 Eh
Thermal correction to Energy 0.381427 Eh
Thermal correction to Enthalpy 0.382372 Eh
Thermal correction to Gibbs Free Energy 0.307293 Eh
Sum of electronic and zero-point Energies -1530.764059 Eh
Sum of electronic and thermal Energies -1530.741899 Eh
Sum of electronic and thermal Enthalpies -1530.740955 Eh
Sum of electronic and thermal Free Energies -1530.816034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4552 0.1200 1.2664 3.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2380 -154.3182 -150.8786 3.3820 -7.1471 -4.8861

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