GENERAL INFO

Title: 000216502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O
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: -1015.23755864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9262 -3.5060 -2.6568 4.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3267 -149.1547 -136.2120 0.9064 -5.6210 -10.7134

JOB |

Energies

Energy Value Units
SCF Done: -1015.23750890 Eh
Zero-point correction 0.412071 Eh
Thermal correction to Energy 0.434179 Eh
Thermal correction to Enthalpy 0.435123 Eh
Thermal correction to Gibbs Free Energy 0.356966 Eh
Sum of electronic and zero-point Energies -1014.825437 Eh
Sum of electronic and thermal Energies -1014.803330 Eh
Sum of electronic and thermal Enthalpies -1014.802386 Eh
Sum of electronic and thermal Free Energies -1014.880543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0601 -0.6658 -3.9401 4.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7601 -129.2710 -152.6050 4.2165 -3.8043 -1.2678

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