GENERAL INFO

Title: 000202466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1040.00382509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0731 -2.0718 -0.3563 14.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7830 -118.2372 -134.3099 -18.4795 -3.5004 9.3086

JOB |

Energies

Energy Value Units
SCF Done: -1040.00374938 Eh
Zero-point correction 0.487302 Eh
Thermal correction to Energy 0.511527 Eh
Thermal correction to Enthalpy 0.512472 Eh
Thermal correction to Gibbs Free Energy 0.431910 Eh
Sum of electronic and zero-point Energies -1039.516448 Eh
Sum of electronic and thermal Energies -1039.492222 Eh
Sum of electronic and thermal Enthalpies -1039.491278 Eh
Sum of electronic and thermal Free Energies -1039.571839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4911 -3.2974 -0.3675 12.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4604 -123.0496 -138.2031 -0.1660 3.2770 -3.5219

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