GENERAL INFO

Title: 000242047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146506
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: -1057.12066392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5568 2.1316 4.4657 5.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6431 -148.0655 -146.8836 -3.1881 -1.4968 -5.5752

JOB |

Energies

Energy Value Units
SCF Done: -1057.12062968 Eh
Zero-point correction 0.416952 Eh
Thermal correction to Energy 0.439671 Eh
Thermal correction to Enthalpy 0.440616 Eh
Thermal correction to Gibbs Free Energy 0.362505 Eh
Sum of electronic and zero-point Energies -1056.703678 Eh
Sum of electronic and thermal Energies -1056.680958 Eh
Sum of electronic and thermal Enthalpies -1056.680014 Eh
Sum of electronic and thermal Free Energies -1056.758125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5742 1.8655 -4.5779 5.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7677 -147.4920 -147.7478 3.1840 -1.5922 6.0017

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