GENERAL INFO

Title: 000280608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O
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: -934.357533716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2843 0.1149 0.3350 2.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0787 -115.7513 -129.8347 5.2342 -0.1812 2.7578

JOB |

Energies

Energy Value Units
SCF Done: -934.357504327 Eh
Zero-point correction 0.312620 Eh
Thermal correction to Energy 0.330056 Eh
Thermal correction to Enthalpy 0.331000 Eh
Thermal correction to Gibbs Free Energy 0.266261 Eh
Sum of electronic and zero-point Energies -934.044884 Eh
Sum of electronic and thermal Energies -934.027449 Eh
Sum of electronic and thermal Enthalpies -934.026504 Eh
Sum of electronic and thermal Free Energies -934.091243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2669 -0.1409 -0.4297 2.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3036 -115.3757 -130.2922 -5.0925 0.2959 1.3608

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