GENERAL INFO

Title: 000286041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178819
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: -1629.22352558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8313 2.6371 1.5278 6.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5310 -180.2608 -178.1829 12.1706 -9.6546 1.4127

JOB |

Energies

Energy Value Units
SCF Done: -1629.22364144 Eh
Zero-point correction 0.471640 Eh
Thermal correction to Energy 0.496827 Eh
Thermal correction to Enthalpy 0.497772 Eh
Thermal correction to Gibbs Free Energy 0.414587 Eh
Sum of electronic and zero-point Energies -1628.752002 Eh
Sum of electronic and thermal Energies -1628.726814 Eh
Sum of electronic and thermal Enthalpies -1628.725870 Eh
Sum of electronic and thermal Free Energies -1628.809055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6121 -2.3172 2.5370 6.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5703 -178.1264 -183.8352 4.8489 11.9971 -0.2744

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