GENERAL INFO

Title: 000255405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2
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: -856.032988120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5680 -1.1533 -0.8260 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4734 -141.9657 -111.4939 1.2741 -17.6462 5.6639

JOB |

Energies

Energy Value Units
SCF Done: -856.032977578 Eh
Zero-point correction 0.264034 Eh
Thermal correction to Energy 0.283432 Eh
Thermal correction to Enthalpy 0.284376 Eh
Thermal correction to Gibbs Free Energy 0.213141 Eh
Sum of electronic and zero-point Energies -855.768943 Eh
Sum of electronic and thermal Energies -855.749545 Eh
Sum of electronic and thermal Enthalpies -855.748601 Eh
Sum of electronic and thermal Free Energies -855.819836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7586 -0.9118 0.7399 2.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4113 -143.3129 -105.7722 -4.0497 -12.2984 -1.0768

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