GENERAL INFO

Title: 000272606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.47588499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8430 -0.2121 -0.2169 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9655 -136.8442 -135.5123 0.8775 -1.8301 2.0582

JOB |

Energies

Energy Value Units
SCF Done: -1053.47588493 Eh
Zero-point correction 0.347482 Eh
Thermal correction to Energy 0.369307 Eh
Thermal correction to Enthalpy 0.370251 Eh
Thermal correction to Gibbs Free Energy 0.293799 Eh
Sum of electronic and zero-point Energies -1053.128403 Eh
Sum of electronic and thermal Energies -1053.106578 Eh
Sum of electronic and thermal Enthalpies -1053.105634 Eh
Sum of electronic and thermal Free Energies -1053.182086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8525 0.2105 0.1138 1.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0761 -137.6566 -134.3589 -1.4503 1.0902 1.3435

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