GENERAL INFO

Title: 000040642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 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: -1134.64183189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 2.8375 -2.4459 3.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6163 -140.3040 -161.3645 -0.6836 -3.1922 5.4302

JOB |

Energies

Energy Value Units
SCF Done: -1134.64184873 Eh
Zero-point correction 0.460061 Eh
Thermal correction to Energy 0.487910 Eh
Thermal correction to Enthalpy 0.488854 Eh
Thermal correction to Gibbs Free Energy 0.399280 Eh
Sum of electronic and zero-point Energies -1134.181788 Eh
Sum of electronic and thermal Energies -1134.153939 Eh
Sum of electronic and thermal Enthalpies -1134.152995 Eh
Sum of electronic and thermal Free Energies -1134.242568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5013 2.8568 2.3922 3.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3780 -141.1043 -161.2807 0.9654 -3.3276 -5.8280

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