GENERAL INFO

Title: 000115917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1115.96975138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5059 -0.0002 1.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9375 -157.5968 -156.2982 0.0025 17.0794 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1115.96973001 Eh
Zero-point correction 0.497905 Eh
Thermal correction to Energy 0.526514 Eh
Thermal correction to Enthalpy 0.527459 Eh
Thermal correction to Gibbs Free Energy 0.433082 Eh
Sum of electronic and zero-point Energies -1115.471825 Eh
Sum of electronic and thermal Energies -1115.443216 Eh
Sum of electronic and thermal Enthalpies -1115.442271 Eh
Sum of electronic and thermal Free Energies -1115.536648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.5059 1.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3014 -155.9365 -157.9754 -17.2585 -0.0012 0.0001

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