GENERAL INFO

Title: 000294879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25ClN2
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: -1459.59842636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3214 0.2345 -2.2469 4.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6983 -150.4988 -166.7351 -28.5151 15.8095 -5.1537

JOB |

Energies

Energy Value Units
SCF Done: -1459.59835090 Eh
Zero-point correction 0.421880 Eh
Thermal correction to Energy 0.445326 Eh
Thermal correction to Enthalpy 0.446270 Eh
Thermal correction to Gibbs Free Energy 0.366802 Eh
Sum of electronic and zero-point Energies -1459.176471 Eh
Sum of electronic and thermal Energies -1459.153025 Eh
Sum of electronic and thermal Enthalpies -1459.152080 Eh
Sum of electronic and thermal Free Energies -1459.231549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2366 -0.5044 2.3602 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0058 -148.9902 -166.5289 28.7719 -10.9907 -4.5382

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