GENERAL INFO

Title: 000191065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1117.16619718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 -5.0568 0.3474 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9037 -172.2641 -156.2764 3.1983 0.9154 -0.1046

JOB |

Energies

Energy Value Units
SCF Done: -1117.16614385 Eh
Zero-point correction 0.522065 Eh
Thermal correction to Energy 0.547377 Eh
Thermal correction to Enthalpy 0.548321 Eh
Thermal correction to Gibbs Free Energy 0.465604 Eh
Sum of electronic and zero-point Energies -1116.644079 Eh
Sum of electronic and thermal Energies -1116.618767 Eh
Sum of electronic and thermal Enthalpies -1116.617823 Eh
Sum of electronic and thermal Free Energies -1116.700540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1197 -5.0354 0.7060 5.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4580 -171.7509 -156.6438 -0.0205 0.0945 1.7129

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