GENERAL INFO

Title: 000058337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 N 1 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: -1024.78468356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9889 -0.6241 -0.3735 1.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2567 -146.8242 -147.5255 -2.2276 -3.8279 2.3482

JOB |

Energies

Energy Value Units
SCF Done: -1024.78464340 Eh
Zero-point correction 0.503936 Eh
Thermal correction to Energy 0.531159 Eh
Thermal correction to Enthalpy 0.532103 Eh
Thermal correction to Gibbs Free Energy 0.439179 Eh
Sum of electronic and zero-point Energies -1024.280708 Eh
Sum of electronic and thermal Energies -1024.253484 Eh
Sum of electronic and thermal Enthalpies -1024.252540 Eh
Sum of electronic and thermal Free Energies -1024.345464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9862 0.1896 0.7057 1.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5950 -149.1595 -145.3149 -2.8807 -3.5525 1.5041

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