GENERAL INFO

Title: 000260272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O2
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: -1495.64771903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2527 -0.0085 0.5386 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8960 -159.8047 -145.9360 15.6362 -7.1919 -1.6010

JOB |

Energies

Energy Value Units
SCF Done: -1495.64767798 Eh
Zero-point correction 0.411901 Eh
Thermal correction to Energy 0.435363 Eh
Thermal correction to Enthalpy 0.436307 Eh
Thermal correction to Gibbs Free Energy 0.355488 Eh
Sum of electronic and zero-point Energies -1495.235777 Eh
Sum of electronic and thermal Energies -1495.212315 Eh
Sum of electronic and thermal Enthalpies -1495.211371 Eh
Sum of electronic and thermal Free Energies -1495.292190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2780 0.0183 0.3416 3.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8780 -159.6759 -147.7056 18.0943 7.0224 3.0199

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