GENERAL INFO

Title: 000209926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3 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: -1131.78686524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2805 -0.3487 0.7434 0.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5866 -162.7615 -166.5892 13.4724 -10.1076 -2.1546

JOB |

Energies

Energy Value Units
SCF Done: -1131.78686790 Eh
Zero-point correction 0.471680 Eh
Thermal correction to Energy 0.497301 Eh
Thermal correction to Enthalpy 0.498245 Eh
Thermal correction to Gibbs Free Energy 0.412645 Eh
Sum of electronic and zero-point Energies -1131.315188 Eh
Sum of electronic and thermal Energies -1131.289567 Eh
Sum of electronic and thermal Enthalpies -1131.288623 Eh
Sum of electronic and thermal Free Energies -1131.374223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2998 -0.3190 -0.7487 0.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3849 -164.0074 -166.6515 -12.3169 -10.2405 1.6504

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