GENERAL INFO

Title: 000212670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.44317338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5876 -1.2714 -0.6058 1.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3745 -144.3982 -151.1774 4.5057 -9.3154 -1.4490

JOB |

Energies

Energy Value Units
SCF Done: -1059.44299196 Eh
Zero-point correction 0.459619 Eh
Thermal correction to Energy 0.483730 Eh
Thermal correction to Enthalpy 0.484674 Eh
Thermal correction to Gibbs Free Energy 0.403308 Eh
Sum of electronic and zero-point Energies -1058.983373 Eh
Sum of electronic and thermal Energies -1058.959262 Eh
Sum of electronic and thermal Enthalpies -1058.958318 Eh
Sum of electronic and thermal Free Energies -1059.039684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7773 -0.9496 0.9071 1.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5189 -145.5278 -149.6782 -6.3745 -8.6232 -1.1894

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