GENERAL INFO

Title: 000171826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: -1055.94304210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5871 -1.5208 -0.4925 6.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9053 -146.6344 -143.4669 -2.5303 -1.7263 5.3427

JOB |

Energies

Energy Value Units
SCF Done: -1055.94305587 Eh
Zero-point correction 0.392906 Eh
Thermal correction to Energy 0.416033 Eh
Thermal correction to Enthalpy 0.416977 Eh
Thermal correction to Gibbs Free Energy 0.337241 Eh
Sum of electronic and zero-point Energies -1055.550150 Eh
Sum of electronic and thermal Energies -1055.527023 Eh
Sum of electronic and thermal Enthalpies -1055.526079 Eh
Sum of electronic and thermal Free Energies -1055.605815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5456 1.6523 0.6119 6.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5989 -139.5502 -150.3370 -0.6289 -1.0214 -1.7862

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