GENERAL INFO

Title: 000121092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 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: -1114.75044593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5356 1.9259 1.0791 2.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2851 -142.2794 -157.2518 -15.8403 -13.1683 3.4894

JOB |

Energies

Energy Value Units
SCF Done: -1114.75040884 Eh
Zero-point correction 0.474706 Eh
Thermal correction to Energy 0.501532 Eh
Thermal correction to Enthalpy 0.502476 Eh
Thermal correction to Gibbs Free Energy 0.414055 Eh
Sum of electronic and zero-point Energies -1114.275703 Eh
Sum of electronic and thermal Energies -1114.248877 Eh
Sum of electronic and thermal Enthalpies -1114.247933 Eh
Sum of electronic and thermal Free Energies -1114.336354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 2.1019 0.6908 2.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7966 -141.6903 -158.3255 -18.1070 -9.9321 -0.0182

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