GENERAL INFO

Title: 000115437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1037.26805778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5914 -2.8188 1.6756 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1384 -143.8983 -140.0017 -14.3994 10.1026 5.2356

JOB |

Energies

Energy Value Units
SCF Done: -1037.26809569 Eh
Zero-point correction 0.430271 Eh
Thermal correction to Energy 0.452611 Eh
Thermal correction to Enthalpy 0.453555 Eh
Thermal correction to Gibbs Free Energy 0.376182 Eh
Sum of electronic and zero-point Energies -1036.837825 Eh
Sum of electronic and thermal Energies -1036.815485 Eh
Sum of electronic and thermal Enthalpies -1036.814541 Eh
Sum of electronic and thermal Free Energies -1036.891913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6581 2.8431 1.5207 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0621 -143.7891 -139.4517 -14.0740 -9.2056 -4.7875

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