GENERAL INFO

Title: 000286053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28ClN3O2
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: -1704.37541184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6337 3.1966 1.9770 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6510 -181.4980 -188.6375 30.7618 7.9477 3.3570

JOB |

Energies

Energy Value Units
SCF Done: -1704.37511549 Eh
Zero-point correction 0.475335 Eh
Thermal correction to Energy 0.502648 Eh
Thermal correction to Enthalpy 0.503592 Eh
Thermal correction to Gibbs Free Energy 0.414707 Eh
Sum of electronic and zero-point Energies -1703.899781 Eh
Sum of electronic and thermal Energies -1703.872467 Eh
Sum of electronic and thermal Enthalpies -1703.871523 Eh
Sum of electronic and thermal Free Energies -1703.960408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5608 3.6100 1.2166 4.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8853 -183.3202 -189.7250 -27.7610 -13.0441 2.3147

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