GENERAL INFO

Title: 000289936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24ClN3O2
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: -1473.64378620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6322 -4.7029 -1.7344 6.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3917 -152.2792 -147.8792 -6.2936 4.6420 4.0868

JOB |

Energies

Energy Value Units
SCF Done: -1473.64362776 Eh
Zero-point correction 0.396053 Eh
Thermal correction to Energy 0.418561 Eh
Thermal correction to Enthalpy 0.419505 Eh
Thermal correction to Gibbs Free Energy 0.341891 Eh
Sum of electronic and zero-point Energies -1473.247575 Eh
Sum of electronic and thermal Energies -1473.225067 Eh
Sum of electronic and thermal Enthalpies -1473.224123 Eh
Sum of electronic and thermal Free Energies -1473.301737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2303 -4.0610 -1.9840 6.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9082 -146.2331 -153.8388 6.8702 7.5453 -3.6287

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