GENERAL INFO

Title: 000240956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO3
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: -1129.91825023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 -4.3926 0.4526 4.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5326 -155.8365 -142.5318 -0.7529 6.7047 8.4303

JOB |

Energies

Energy Value Units
SCF Done: -1129.91825431 Eh
Zero-point correction 0.373998 Eh
Thermal correction to Energy 0.397761 Eh
Thermal correction to Enthalpy 0.398705 Eh
Thermal correction to Gibbs Free Energy 0.317266 Eh
Sum of electronic and zero-point Energies -1129.544256 Eh
Sum of electronic and thermal Energies -1129.520493 Eh
Sum of electronic and thermal Enthalpies -1129.519549 Eh
Sum of electronic and thermal Free Energies -1129.600989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 -4.1563 -1.1432 4.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3354 -151.4840 -144.8701 -0.8842 3.9723 -11.1407

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