GENERAL INFO

Title: 000212697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O2
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: -1086.78441838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4116 -2.0229 -0.8249 5.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8891 -144.4538 -146.5168 -5.4517 0.0397 -5.7316

JOB |

Energies

Energy Value Units
SCF Done: -1086.78440087 Eh
Zero-point correction 0.350380 Eh
Thermal correction to Energy 0.370952 Eh
Thermal correction to Enthalpy 0.371896 Eh
Thermal correction to Gibbs Free Energy 0.299201 Eh
Sum of electronic and zero-point Energies -1086.434021 Eh
Sum of electronic and thermal Energies -1086.413449 Eh
Sum of electronic and thermal Enthalpies -1086.412505 Eh
Sum of electronic and thermal Free Energies -1086.485200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4512 2.0515 0.3586 5.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5547 -141.4143 -146.9906 -7.5861 5.1726 3.6215

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