GENERAL INFO

Title: 000286044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28ClN3O
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: -1629.22380330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7961 -3.8815 -1.7290 8.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7246 -173.0459 -183.2338 -12.1448 -9.1364 1.9567

JOB |

Energies

Energy Value Units
SCF Done: -1629.22370720 Eh
Zero-point correction 0.471489 Eh
Thermal correction to Energy 0.496770 Eh
Thermal correction to Enthalpy 0.497714 Eh
Thermal correction to Gibbs Free Energy 0.414147 Eh
Sum of electronic and zero-point Energies -1628.752219 Eh
Sum of electronic and thermal Energies -1628.726938 Eh
Sum of electronic and thermal Enthalpies -1628.725993 Eh
Sum of electronic and thermal Free Energies -1628.809560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8270 -3.4521 2.3895 8.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6037 -172.9975 -183.5428 10.9360 -9.5474 -2.7930

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