GENERAL INFO

Title: 000133661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -945.312112918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.6973 -2.6522 -1.9961 26.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
66.4804 -117.4874 -139.3787 15.4728 4.6347 -0.4177

JOB |

Energies

Energy Value Units
SCF Done: -945.312024437 Eh
Zero-point correction 0.429561 Eh
Thermal correction to Energy 0.450127 Eh
Thermal correction to Enthalpy 0.451071 Eh
Thermal correction to Gibbs Free Energy 0.380168 Eh
Sum of electronic and zero-point Energies -944.882464 Eh
Sum of electronic and thermal Energies -944.861898 Eh
Sum of electronic and thermal Enthalpies -944.860953 Eh
Sum of electronic and thermal Free Energies -944.931856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7648 -2.2510 2.0608 24.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
45.9165 -118.2321 -139.1332 -11.2030 4.7552 1.9754

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