GENERAL INFO

Title: 000219447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128895
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: -1053.54511516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -2.8316 -2.5912 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2848 -129.2481 -148.3220 0.0698 -0.0868 1.6646

JOB |

Energies

Energy Value Units
SCF Done: -1053.54508001 Eh
Zero-point correction 0.347847 Eh
Thermal correction to Energy 0.369513 Eh
Thermal correction to Enthalpy 0.370457 Eh
Thermal correction to Gibbs Free Energy 0.292117 Eh
Sum of electronic and zero-point Energies -1053.197233 Eh
Sum of electronic and thermal Energies -1053.175567 Eh
Sum of electronic and thermal Enthalpies -1053.174623 Eh
Sum of electronic and thermal Free Energies -1053.252963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -2.4641 2.9424 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2849 -129.9028 -147.6313 -0.0174 -0.0108 -4.1402

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