GENERAL INFO

Title: 000268075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O2
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: -857.231175866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 -3.1958 -1.0092 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8357 -112.3294 -118.4059 1.8450 8.6692 -8.8591

JOB |

Energies

Energy Value Units
SCF Done: -857.231065915 Eh
Zero-point correction 0.289862 Eh
Thermal correction to Energy 0.307671 Eh
Thermal correction to Enthalpy 0.308616 Eh
Thermal correction to Gibbs Free Energy 0.242382 Eh
Sum of electronic and zero-point Energies -856.941204 Eh
Sum of electronic and thermal Energies -856.923394 Eh
Sum of electronic and thermal Enthalpies -856.922450 Eh
Sum of electronic and thermal Free Energies -856.988684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5587 -2.2219 -2.5034 3.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7974 -106.3075 -125.1214 -3.1818 7.7380 -1.7174

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