GENERAL INFO

Title: 000299843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.440176093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9144 -1.1495 1.3020 2.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6389 -110.3572 -104.3312 0.2972 -4.1815 -7.2111

JOB |

Energies

Energy Value Units
SCF Done: -858.440257412 Eh
Zero-point correction 0.312887 Eh
Thermal correction to Energy 0.330925 Eh
Thermal correction to Enthalpy 0.331869 Eh
Thermal correction to Gibbs Free Energy 0.265836 Eh
Sum of electronic and zero-point Energies -858.127370 Eh
Sum of electronic and thermal Energies -858.109332 Eh
Sum of electronic and thermal Enthalpies -858.108388 Eh
Sum of electronic and thermal Free Energies -858.174421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0241 -1.5856 0.2656 2.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8595 -100.0236 -115.3771 -3.0348 -1.1789 0.8426

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