GENERAL INFO

Title: 000242932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148121
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: -858.428043910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5062 -4.0282 -1.6512 4.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6998 -117.1326 -120.0978 -2.4596 -11.1453 -9.9118

JOB |

Energies

Energy Value Units
SCF Done: -858.428054901 Eh
Zero-point correction 0.313037 Eh
Thermal correction to Energy 0.331119 Eh
Thermal correction to Enthalpy 0.332064 Eh
Thermal correction to Gibbs Free Energy 0.264480 Eh
Sum of electronic and zero-point Energies -858.115018 Eh
Sum of electronic and thermal Energies -858.096936 Eh
Sum of electronic and thermal Enthalpies -858.095991 Eh
Sum of electronic and thermal Free Energies -858.163575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8206 -4.0369 -1.2702 4.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7214 -125.5437 -110.1861 10.7056 -6.2488 2.6830

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