GENERAL INFO

Title: 000102749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 32 N 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: -1117.90480447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1161 -0.2738 0.3436 0.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2823 -155.4927 -169.9119 4.5876 0.5727 -2.5320

JOB |

Energies

Energy Value Units
SCF Done: -1117.90478740 Eh
Zero-point correction 0.516192 Eh
Thermal correction to Energy 0.541643 Eh
Thermal correction to Enthalpy 0.542587 Eh
Thermal correction to Gibbs Free Energy 0.456102 Eh
Sum of electronic and zero-point Energies -1117.388596 Eh
Sum of electronic and thermal Energies -1117.363145 Eh
Sum of electronic and thermal Enthalpies -1117.362200 Eh
Sum of electronic and thermal Free Energies -1117.448685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 -0.2899 0.3313 0.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1514 -155.4411 -170.1241 4.6291 0.7184 -1.9127

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