GENERAL INFO

Title: 000021043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -862.755100342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6255 -0.2443 -0.0257 4.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3675 -126.7193 -121.0601 -2.5963 0.2073 -8.3020

JOB |

Energies

Energy Value Units
SCF Done: -862.755137797 Eh
Zero-point correction 0.369925 Eh
Thermal correction to Energy 0.391093 Eh
Thermal correction to Enthalpy 0.392037 Eh
Thermal correction to Gibbs Free Energy 0.316284 Eh
Sum of electronic and zero-point Energies -862.385212 Eh
Sum of electronic and thermal Energies -862.364045 Eh
Sum of electronic and thermal Enthalpies -862.363101 Eh
Sum of electronic and thermal Free Energies -862.438854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6252 0.0937 -0.2431 4.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1307 -115.1943 -132.5652 -0.6903 2.6984 -0.7420

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