GENERAL INFO

Title: 000294221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O
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: -744.042348451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1074 2.8319 -0.0481 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4782 -94.5599 -104.4770 6.5899 -1.4998 -2.2281

JOB |

Energies

Energy Value Units
SCF Done: -744.042310991 Eh
Zero-point correction 0.282468 Eh
Thermal correction to Energy 0.298129 Eh
Thermal correction to Enthalpy 0.299073 Eh
Thermal correction to Gibbs Free Energy 0.240155 Eh
Sum of electronic and zero-point Energies -743.759843 Eh
Sum of electronic and thermal Energies -743.744182 Eh
Sum of electronic and thermal Enthalpies -743.743238 Eh
Sum of electronic and thermal Free Energies -743.802156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1868 2.7711 0.0511 3.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8036 -94.2005 -104.5814 -7.2930 -0.6062 2.0455

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