GENERAL INFO

Title: 000247847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150987
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: -1053.56461335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0234 4.7420 3.4506 5.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2207 -147.1255 -141.1529 -17.8783 -6.1142 -5.0122

JOB |

Energies

Energy Value Units
SCF Done: -1053.56465182 Eh
Zero-point correction 0.349386 Eh
Thermal correction to Energy 0.370908 Eh
Thermal correction to Enthalpy 0.371852 Eh
Thermal correction to Gibbs Free Energy 0.295274 Eh
Sum of electronic and zero-point Energies -1053.215266 Eh
Sum of electronic and thermal Energies -1053.193744 Eh
Sum of electronic and thermal Enthalpies -1053.192800 Eh
Sum of electronic and thermal Free Energies -1053.269378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 5.4688 -1.6282 5.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1533 -160.4248 -138.7156 3.3709 2.1497 2.2811

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