GENERAL INFO

Title: 000023453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1054.26049648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3255 0.5935 -0.3755 1.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5646 -145.3837 -148.3595 -2.8322 0.1758 0.3640

JOB |

Energies

Energy Value Units
SCF Done: -1054.26041868 Eh
Zero-point correction 0.427931 Eh
Thermal correction to Energy 0.449527 Eh
Thermal correction to Enthalpy 0.450471 Eh
Thermal correction to Gibbs Free Energy 0.375998 Eh
Sum of electronic and zero-point Energies -1053.832487 Eh
Sum of electronic and thermal Energies -1053.810892 Eh
Sum of electronic and thermal Enthalpies -1053.809948 Eh
Sum of electronic and thermal Free Energies -1053.884421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3358 0.6422 0.2297 1.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6478 -145.6761 -148.0963 2.6107 -0.8199 -0.8766

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