GENERAL INFO

Title: 000009417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6083
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: -1131.74215931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 -1.1612 0.9398 1.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2380 -156.5986 -145.2797 3.4068 9.2916 5.4927

JOB |

Energies

Energy Value Units
SCF Done: -1131.74218411 Eh
Zero-point correction 0.474138 Eh
Thermal correction to Energy 0.498936 Eh
Thermal correction to Enthalpy 0.499881 Eh
Thermal correction to Gibbs Free Energy 0.415820 Eh
Sum of electronic and zero-point Energies -1131.268046 Eh
Sum of electronic and thermal Energies -1131.243248 Eh
Sum of electronic and thermal Enthalpies -1131.242303 Eh
Sum of electronic and thermal Free Energies -1131.326364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1029 -1.1365 0.9653 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2546 -156.1860 -145.8400 3.6542 9.0710 6.0866

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