GENERAL INFO

Title: 000048751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30120
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: -743.130270146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1161 -0.3833 4.7478 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7720 -106.2344 -99.2548 -6.8504 11.1868 -9.4960

JOB |

Energies

Energy Value Units
SCF Done: -743.130283070 Eh
Zero-point correction 0.270425 Eh
Thermal correction to Energy 0.288070 Eh
Thermal correction to Enthalpy 0.289014 Eh
Thermal correction to Gibbs Free Energy 0.224389 Eh
Sum of electronic and zero-point Energies -742.859859 Eh
Sum of electronic and thermal Energies -742.842213 Eh
Sum of electronic and thermal Enthalpies -742.841269 Eh
Sum of electronic and thermal Free Energies -742.905894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0720 -1.6037 -4.5158 5.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7041 -100.8998 -104.2580 9.6475 9.5904 10.2037

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