GENERAL INFO

Title: 000218071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O3
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: -1188.77114487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3251 -1.4811 2.8025 3.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9617 -149.3870 -160.0064 -5.7393 5.8066 -6.0706

JOB |

Energies

Energy Value Units
SCF Done: -1188.77128034 Eh
Zero-point correction 0.461728 Eh
Thermal correction to Energy 0.486150 Eh
Thermal correction to Enthalpy 0.487095 Eh
Thermal correction to Gibbs Free Energy 0.409037 Eh
Sum of electronic and zero-point Energies -1188.309552 Eh
Sum of electronic and thermal Energies -1188.285130 Eh
Sum of electronic and thermal Enthalpies -1188.284186 Eh
Sum of electronic and thermal Free Energies -1188.362244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5551 -1.5199 2.7435 3.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3339 -150.5768 -160.9938 -6.5500 6.1242 -4.6187

Report data Creative Commons License
This HTML file Creative Commons License