GENERAL INFO

Title: 000224644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21ClN2O
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: -1456.21284254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3771 -0.2499 0.6378 3.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2277 -142.9472 -151.0394 -2.9231 2.0194 5.1691

JOB |

Energies

Energy Value Units
SCF Done: -1456.21272949 Eh
Zero-point correction 0.370911 Eh
Thermal correction to Energy 0.391580 Eh
Thermal correction to Enthalpy 0.392524 Eh
Thermal correction to Gibbs Free Energy 0.320481 Eh
Sum of electronic and zero-point Energies -1455.841819 Eh
Sum of electronic and thermal Energies -1455.821150 Eh
Sum of electronic and thermal Enthalpies -1455.820206 Eh
Sum of electronic and thermal Free Energies -1455.892248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3700 0.1923 0.6888 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4124 -141.4390 -152.5161 -2.2414 -2.1585 -3.3827

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