GENERAL INFO

Title: 000254818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18ClNO2
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: -1474.88290524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5737 1.0977 -1.8080 2.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4370 -138.4682 -139.2290 -4.9778 -4.5956 1.8825

JOB |

Energies

Energy Value Units
SCF Done: -1474.88286906 Eh
Zero-point correction 0.333456 Eh
Thermal correction to Energy 0.355638 Eh
Thermal correction to Enthalpy 0.356582 Eh
Thermal correction to Gibbs Free Energy 0.281371 Eh
Sum of electronic and zero-point Energies -1474.549413 Eh
Sum of electronic and thermal Energies -1474.527231 Eh
Sum of electronic and thermal Enthalpies -1474.526287 Eh
Sum of electronic and thermal Free Energies -1474.601498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5197 0.6474 2.0553 2.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3958 -137.2278 -140.4432 4.2455 -4.2267 -1.5906

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