GENERAL INFO

Title: 000257344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O3
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: -932.450138543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5220 -0.6760 1.1252 1.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3687 -119.0062 -124.0834 1.6062 -3.2565 -2.8852

JOB |

Energies

Energy Value Units
SCF Done: -932.450143072 Eh
Zero-point correction 0.294099 Eh
Thermal correction to Energy 0.313606 Eh
Thermal correction to Enthalpy 0.314551 Eh
Thermal correction to Gibbs Free Energy 0.244346 Eh
Sum of electronic and zero-point Energies -932.156044 Eh
Sum of electronic and thermal Energies -932.136537 Eh
Sum of electronic and thermal Enthalpies -932.135593 Eh
Sum of electronic and thermal Free Energies -932.205797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4977 -0.4310 -1.2507 1.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4036 -120.4469 -122.4862 -1.5975 -3.2917 3.9843

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