GENERAL INFO

Title: 000025886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 2
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: -743.079064444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2853 2.3965 -2.6376 6.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4163 -80.2043 -92.1046 1.9911 -4.0939 1.2810

JOB |

Energies

Energy Value Units
SCF Done: -743.079070150 Eh
Zero-point correction 0.271669 Eh
Thermal correction to Energy 0.289221 Eh
Thermal correction to Enthalpy 0.290165 Eh
Thermal correction to Gibbs Free Energy 0.224575 Eh
Sum of electronic and zero-point Energies -742.807401 Eh
Sum of electronic and thermal Energies -742.789849 Eh
Sum of electronic and thermal Enthalpies -742.788905 Eh
Sum of electronic and thermal Free Energies -742.854495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2170 -2.5042 2.6740 6.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6215 -81.4094 -90.8820 -2.8901 3.4175 3.1992

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