GENERAL INFO

Title: 000206445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O
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: -820.213246744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 4.8057 -3.3427 5.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5399 -106.2795 -114.9456 -3.6976 13.5088 4.4468

JOB |

Energies

Energy Value Units
SCF Done: -820.213240380 Eh
Zero-point correction 0.296691 Eh
Thermal correction to Energy 0.312371 Eh
Thermal correction to Enthalpy 0.313315 Eh
Thermal correction to Gibbs Free Energy 0.254110 Eh
Sum of electronic and zero-point Energies -819.916550 Eh
Sum of electronic and thermal Energies -819.900870 Eh
Sum of electronic and thermal Enthalpies -819.899926 Eh
Sum of electronic and thermal Free Energies -819.959130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2387 4.7714 3.3892 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1792 -106.4139 -115.5036 2.9855 13.0659 -4.4760

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