GENERAL INFO

Title: 000218018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2O2
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: -1114.74563022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1220 -0.8341 -1.4517 2.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5156 -138.5075 -147.8062 -6.1924 3.3179 -10.4099

JOB |

Energies

Energy Value Units
SCF Done: -1114.74565258 Eh
Zero-point correction 0.476993 Eh
Thermal correction to Energy 0.502836 Eh
Thermal correction to Enthalpy 0.503780 Eh
Thermal correction to Gibbs Free Energy 0.417300 Eh
Sum of electronic and zero-point Energies -1114.268660 Eh
Sum of electronic and thermal Energies -1114.242816 Eh
Sum of electronic and thermal Enthalpies -1114.241872 Eh
Sum of electronic and thermal Free Energies -1114.328353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0334 -0.8717 -1.4943 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8805 -139.0838 -148.4770 -9.6315 3.7602 -9.8506

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