GENERAL INFO

Title: 000073392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 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: -1063.09776215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6480 3.9695 -0.7821 6.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1034 -165.0215 -151.3327 24.6885 0.7484 0.9045

JOB |

Energies

Energy Value Units
SCF Done: -1063.09746651 Eh
Zero-point correction 0.529296 Eh
Thermal correction to Energy 0.553459 Eh
Thermal correction to Enthalpy 0.554403 Eh
Thermal correction to Gibbs Free Energy 0.475758 Eh
Sum of electronic and zero-point Energies -1062.568171 Eh
Sum of electronic and thermal Energies -1062.544007 Eh
Sum of electronic and thermal Enthalpies -1062.543063 Eh
Sum of electronic and thermal Free Energies -1062.621709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5001 4.1721 0.5634 6.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8301 -167.2239 -151.3735 -25.4204 1.8862 0.0027

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