GENERAL INFO

Title: 000231512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O
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: -783.321506412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6602 -4.5625 3.5242 6.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9444 -107.2021 -108.2302 8.6808 -12.9480 4.1564

JOB |

Energies

Energy Value Units
SCF Done: -783.321487166 Eh
Zero-point correction 0.308882 Eh
Thermal correction to Energy 0.326683 Eh
Thermal correction to Enthalpy 0.327627 Eh
Thermal correction to Gibbs Free Energy 0.259337 Eh
Sum of electronic and zero-point Energies -783.012606 Eh
Sum of electronic and thermal Energies -782.994805 Eh
Sum of electronic and thermal Enthalpies -782.993860 Eh
Sum of electronic and thermal Free Energies -783.062150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5724 4.6922 -3.4176 6.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0278 -107.5181 -107.8861 -8.7064 12.4774 4.0935

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