GENERAL INFO

Title: 000022900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16438
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: -1115.96811959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1450 -2.5567 1.6287 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3460 -161.9967 -148.6632 1.5048 2.8953 8.5953

JOB |

Energies

Energy Value Units
SCF Done: -1115.96805540 Eh
Zero-point correction 0.496038 Eh
Thermal correction to Energy 0.522064 Eh
Thermal correction to Enthalpy 0.523008 Eh
Thermal correction to Gibbs Free Energy 0.439551 Eh
Sum of electronic and zero-point Energies -1115.472018 Eh
Sum of electronic and thermal Energies -1115.445992 Eh
Sum of electronic and thermal Enthalpies -1115.445048 Eh
Sum of electronic and thermal Free Energies -1115.528505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2355 2.7344 1.2210 3.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0711 -164.3875 -146.3913 2.5077 -2.5740 -6.3212

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