GENERAL INFO

Title: 000058934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 1
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: -780.902992676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9056 6.0463 0.3217 6.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8463 -100.6843 -104.5647 -18.6529 9.9125 -5.5440

JOB |

Energies

Energy Value Units
SCF Done: -780.902976920 Eh
Zero-point correction 0.266012 Eh
Thermal correction to Energy 0.281303 Eh
Thermal correction to Enthalpy 0.282248 Eh
Thermal correction to Gibbs Free Energy 0.222070 Eh
Sum of electronic and zero-point Energies -780.636965 Eh
Sum of electronic and thermal Energies -780.621673 Eh
Sum of electronic and thermal Enthalpies -780.620729 Eh
Sum of electronic and thermal Free Energies -780.680907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7659 6.0150 -1.1273 6.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4239 -100.3664 -105.6408 21.6808 6.7790 5.1672

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