GENERAL INFO

Title: 000283077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.12953159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0721 6.2781 0.2030 6.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9735 -143.2860 -147.6596 9.1900 6.4362 -4.4717

JOB |

Energies

Energy Value Units
SCF Done: -1057.12963818 Eh
Zero-point correction 0.418306 Eh
Thermal correction to Energy 0.440292 Eh
Thermal correction to Enthalpy 0.441236 Eh
Thermal correction to Gibbs Free Energy 0.366966 Eh
Sum of electronic and zero-point Energies -1056.711333 Eh
Sum of electronic and thermal Energies -1056.689346 Eh
Sum of electronic and thermal Enthalpies -1056.688402 Eh
Sum of electronic and thermal Free Energies -1056.762672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3661 4.9600 0.2942 6.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0786 -136.7394 -147.5881 5.6339 7.8470 -1.3097

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