GENERAL INFO

Title: 000209927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3
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: -1056.65406158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 3.8228 0.9038 3.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2684 -147.6230 -162.0751 8.4667 -5.6249 1.1678

JOB |

Energies

Energy Value Units
SCF Done: -1056.65401143 Eh
Zero-point correction 0.468012 Eh
Thermal correction to Energy 0.493169 Eh
Thermal correction to Enthalpy 0.494113 Eh
Thermal correction to Gibbs Free Energy 0.408449 Eh
Sum of electronic and zero-point Energies -1056.186000 Eh
Sum of electronic and thermal Energies -1056.160843 Eh
Sum of electronic and thermal Enthalpies -1056.159899 Eh
Sum of electronic and thermal Free Energies -1056.245563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6458 -3.7961 -0.9494 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8335 -148.0993 -162.0483 -8.7771 5.4499 1.1156

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