GENERAL INFO

Title: 000150507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99912
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: -900.839636353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3190 2.8904 -3.2361 6.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5743 -140.5168 -134.7392 23.3073 -11.4045 11.0726

JOB |

Energies

Energy Value Units
SCF Done: -900.839639264 Eh
Zero-point correction 0.380424 Eh
Thermal correction to Energy 0.400471 Eh
Thermal correction to Enthalpy 0.401415 Eh
Thermal correction to Gibbs Free Energy 0.331300 Eh
Sum of electronic and zero-point Energies -900.459216 Eh
Sum of electronic and thermal Energies -900.439168 Eh
Sum of electronic and thermal Enthalpies -900.438224 Eh
Sum of electronic and thermal Free Energies -900.508340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1361 2.9903 3.3809 6.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5640 -141.9000 -135.9968 -22.0254 -11.6425 -12.1933

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