GENERAL INFO

Title: 000118957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 4
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: -1109.48596208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8422 -3.9061 0.4854 4.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9171 -153.9886 -155.2582 -28.6104 1.1603 2.0614

JOB |

Energies

Energy Value Units
SCF Done: -1109.48588963 Eh
Zero-point correction 0.441041 Eh
Thermal correction to Energy 0.464837 Eh
Thermal correction to Enthalpy 0.465781 Eh
Thermal correction to Gibbs Free Energy 0.382880 Eh
Sum of electronic and zero-point Energies -1109.044849 Eh
Sum of electronic and thermal Energies -1109.021052 Eh
Sum of electronic and thermal Enthalpies -1109.020108 Eh
Sum of electronic and thermal Free Energies -1109.103009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9623 -3.8159 -0.4894 4.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4549 -151.8770 -155.3174 27.3957 1.5114 -2.7613

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