GENERAL INFO

Title: 000219254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129035
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: -1053.55459946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5141 2.6475 -0.4787 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4671 -145.6285 -137.9482 0.1161 0.9971 -1.1199

JOB |

Energies

Energy Value Units
SCF Done: -1053.55445551 Eh
Zero-point correction 0.347437 Eh
Thermal correction to Energy 0.368637 Eh
Thermal correction to Enthalpy 0.369581 Eh
Thermal correction to Gibbs Free Energy 0.294486 Eh
Sum of electronic and zero-point Energies -1053.207019 Eh
Sum of electronic and thermal Energies -1053.185819 Eh
Sum of electronic and thermal Enthalpies -1053.184874 Eh
Sum of electronic and thermal Free Energies -1053.259969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8511 2.3617 -0.7264 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0228 -145.4568 -137.8467 -3.5942 -0.0017 -0.6880

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