GENERAL INFO

Title: 000027267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1076.48811190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6043 -0.7623 0.7337 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2841 -153.5864 -155.6316 3.6782 1.2764 -6.4260

JOB |

Energies

Energy Value Units
SCF Done: -1076.48789539 Eh
Zero-point correction 0.459898 Eh
Thermal correction to Energy 0.482250 Eh
Thermal correction to Enthalpy 0.483194 Eh
Thermal correction to Gibbs Free Energy 0.409707 Eh
Sum of electronic and zero-point Energies -1076.027998 Eh
Sum of electronic and thermal Energies -1076.005646 Eh
Sum of electronic and thermal Enthalpies -1076.004702 Eh
Sum of electronic and thermal Free Energies -1076.078188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6460 -0.6851 0.7179 1.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9081 -153.6959 -155.7108 3.3770 1.0104 -6.5275

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