GENERAL INFO

Title: 000253599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17ClN2O
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: -1453.77532963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1461 1.3297 1.7588 2.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6142 -139.9226 -155.8548 11.9138 -2.2660 5.3033

JOB |

Energies

Energy Value Units
SCF Done: -1453.77529471 Eh
Zero-point correction 0.320736 Eh
Thermal correction to Energy 0.343176 Eh
Thermal correction to Enthalpy 0.344120 Eh
Thermal correction to Gibbs Free Energy 0.264504 Eh
Sum of electronic and zero-point Energies -1453.454559 Eh
Sum of electronic and thermal Energies -1453.432119 Eh
Sum of electronic and thermal Enthalpies -1453.431174 Eh
Sum of electronic and thermal Free Energies -1453.510791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0878 -1.4175 -1.7271 2.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4201 -139.8569 -155.5515 -11.4886 3.8068 4.6743

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