GENERAL INFO

Title: 000206814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O
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: -782.145872886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5480 0.0485 0.2229 3.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5505 -97.3086 -108.3135 -7.2617 0.9064 -0.3320

JOB |

Energies

Energy Value Units
SCF Done: -782.145894724 Eh
Zero-point correction 0.288606 Eh
Thermal correction to Energy 0.304691 Eh
Thermal correction to Enthalpy 0.305635 Eh
Thermal correction to Gibbs Free Energy 0.244784 Eh
Sum of electronic and zero-point Energies -781.857288 Eh
Sum of electronic and thermal Energies -781.841204 Eh
Sum of electronic and thermal Enthalpies -781.840259 Eh
Sum of electronic and thermal Free Energies -781.901110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5511 0.0973 0.1394 3.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8854 -97.5199 -108.3701 -7.4860 0.8929 0.1467

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