GENERAL INFO

Title: 000200108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 2
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: -1059.48399211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6590 -0.1151 -1.0443 3.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3325 -142.1547 -155.7313 10.2963 -23.0369 -6.0148

JOB |

Energies

Energy Value Units
SCF Done: -1059.48383689 Eh
Zero-point correction 0.462144 Eh
Thermal correction to Energy 0.485924 Eh
Thermal correction to Enthalpy 0.486868 Eh
Thermal correction to Gibbs Free Energy 0.407383 Eh
Sum of electronic and zero-point Energies -1059.021693 Eh
Sum of electronic and thermal Energies -1058.997913 Eh
Sum of electronic and thermal Enthalpies -1058.996969 Eh
Sum of electronic and thermal Free Energies -1059.076453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7171 0.5280 0.6242 3.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9138 -141.6639 -154.8804 -21.8014 -11.6912 -0.9105

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