GENERAL INFO

Title: 000225472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30ClN3O
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: -1592.35404161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7457 -3.1131 2.3451 6.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4446 -153.4422 -180.5100 -16.8956 -0.3958 6.9757

JOB |

Energies

Energy Value Units
SCF Done: -1592.35402219 Eh
Zero-point correction 0.483250 Eh
Thermal correction to Energy 0.511004 Eh
Thermal correction to Enthalpy 0.511948 Eh
Thermal correction to Gibbs Free Energy 0.424553 Eh
Sum of electronic and zero-point Energies -1591.870772 Eh
Sum of electronic and thermal Energies -1591.843018 Eh
Sum of electronic and thermal Enthalpies -1591.842074 Eh
Sum of electronic and thermal Free Energies -1591.929469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5716 1.1418 1.9277 6.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4487 -147.8137 -178.8157 -0.4578 -0.8419 -9.1299

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