GENERAL INFO

Title: 000223171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30ClN3O
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: -1630.41589976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9062 3.5394 -5.1956 10.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7507 -169.3966 -177.9159 5.9999 0.3559 3.3625

JOB |

Energies

Energy Value Units
SCF Done: -1630.41598629 Eh
Zero-point correction 0.490580 Eh
Thermal correction to Energy 0.519294 Eh
Thermal correction to Enthalpy 0.520238 Eh
Thermal correction to Gibbs Free Energy 0.428223 Eh
Sum of electronic and zero-point Energies -1629.925406 Eh
Sum of electronic and thermal Energies -1629.896692 Eh
Sum of electronic and thermal Enthalpies -1629.895748 Eh
Sum of electronic and thermal Free Energies -1629.987763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8275 7.3824 -0.9568 10.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3487 -180.5287 -178.8476 13.0363 12.0738 -2.1264

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