GENERAL INFO

Title: 000004735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 O 2
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: -1106.40720997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9071 -1.9055 -1.5402 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8107 -148.3703 -150.4884 56.5833 15.7833 7.4853

JOB |

Energies

Energy Value Units
SCF Done: -1106.40722859 Eh
Zero-point correction 0.401726 Eh
Thermal correction to Energy 0.426968 Eh
Thermal correction to Enthalpy 0.427912 Eh
Thermal correction to Gibbs Free Energy 0.342384 Eh
Sum of electronic and zero-point Energies -1106.005502 Eh
Sum of electronic and thermal Energies -1105.980260 Eh
Sum of electronic and thermal Enthalpies -1105.979316 Eh
Sum of electronic and thermal Free Energies -1106.064845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8891 2.4635 0.0421 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6422 -142.7067 -156.3784 -53.9999 23.2319 0.0259

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