GENERAL INFO

Title: 000219448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128894
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: -1053.54027717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1143 2.4186 0.2940 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0349 -157.2939 -140.4482 -19.3695 8.2694 -0.5470

JOB |

Energies

Energy Value Units
SCF Done: -1053.54024993 Eh
Zero-point correction 0.348614 Eh
Thermal correction to Energy 0.370138 Eh
Thermal correction to Enthalpy 0.371082 Eh
Thermal correction to Gibbs Free Energy 0.292711 Eh
Sum of electronic and zero-point Energies -1053.191636 Eh
Sum of electronic and thermal Energies -1053.170112 Eh
Sum of electronic and thermal Enthalpies -1053.169168 Eh
Sum of electronic and thermal Free Energies -1053.247539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6464 -2.5892 0.2419 2.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6803 -162.0042 -141.4119 10.1893 -11.2284 5.7550

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