GENERAL INFO

Title: 000207493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.47275340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6439 -2.8362 1.5470 3.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3587 -149.2172 -150.9097 7.0193 -2.8055 11.2786

JOB |

Energies

Energy Value Units
SCF Done: -1059.47263354 Eh
Zero-point correction 0.459988 Eh
Thermal correction to Energy 0.484333 Eh
Thermal correction to Enthalpy 0.485277 Eh
Thermal correction to Gibbs Free Energy 0.404840 Eh
Sum of electronic and zero-point Energies -1059.012645 Eh
Sum of electronic and thermal Energies -1058.988301 Eh
Sum of electronic and thermal Enthalpies -1058.987356 Eh
Sum of electronic and thermal Free Energies -1059.067794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 3.1056 1.0762 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2671 -153.6179 -147.3559 7.0349 1.0840 -11.1246

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