GENERAL INFO

Title: 000158406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3
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: -900.892187200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.9108 0.0279 0.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8091 -120.2932 -139.8099 0.0001 0.0347 0.0616

JOB |

Energies

Energy Value Units
SCF Done: -900.892187202 Eh
Zero-point correction 0.376719 Eh
Thermal correction to Energy 0.396836 Eh
Thermal correction to Enthalpy 0.397780 Eh
Thermal correction to Gibbs Free Energy 0.330204 Eh
Sum of electronic and zero-point Energies -900.515468 Eh
Sum of electronic and thermal Energies -900.495351 Eh
Sum of electronic and thermal Enthalpies -900.494407 Eh
Sum of electronic and thermal Free Energies -900.561983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.9108 -0.0281 0.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8091 -120.4158 -139.8100 0.0001 0.0305 -0.0590

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