GENERAL INFO

Title: 000225517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO2
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: -1016.66977468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3640 -2.0041 3.4971 4.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2199 -120.9917 -143.5441 3.8431 2.9185 0.4608

JOB |

Energies

Energy Value Units
SCF Done: -1016.66976846 Eh
Zero-point correction 0.366608 Eh
Thermal correction to Energy 0.387626 Eh
Thermal correction to Enthalpy 0.388570 Eh
Thermal correction to Gibbs Free Energy 0.314405 Eh
Sum of electronic and zero-point Energies -1016.303161 Eh
Sum of electronic and thermal Energies -1016.282142 Eh
Sum of electronic and thermal Enthalpies -1016.281198 Eh
Sum of electronic and thermal Free Energies -1016.355363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8414 2.0167 3.7914 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9622 -122.8536 -143.5612 6.2459 -2.2147 2.1167

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