GENERAL INFO

Title: 000235980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N2O2
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: -1228.94003439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8497 -1.9315 2.7610 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9014 -148.7260 -166.4212 -12.9696 -2.4409 2.2927

JOB |

Energies

Energy Value Units
SCF Done: -1228.94001217 Eh
Zero-point correction 0.490563 Eh
Thermal correction to Energy 0.519940 Eh
Thermal correction to Enthalpy 0.520884 Eh
Thermal correction to Gibbs Free Energy 0.428261 Eh
Sum of electronic and zero-point Energies -1228.449450 Eh
Sum of electronic and thermal Energies -1228.420072 Eh
Sum of electronic and thermal Enthalpies -1228.419128 Eh
Sum of electronic and thermal Free Energies -1228.511751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3613 2.3190 2.7467 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2097 -154.6836 -166.4629 -10.2663 2.3107 -1.5395

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