GENERAL INFO

Title: 000155639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95922
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: -743.158450674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0233 2.6133 0.2749 7.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1641 -86.7655 -95.5841 9.2781 -0.1186 3.5652

JOB |

Energies

Energy Value Units
SCF Done: -743.158394019 Eh
Zero-point correction 0.276140 Eh
Thermal correction to Energy 0.291538 Eh
Thermal correction to Enthalpy 0.292482 Eh
Thermal correction to Gibbs Free Energy 0.233880 Eh
Sum of electronic and zero-point Energies -742.882254 Eh
Sum of electronic and thermal Energies -742.866856 Eh
Sum of electronic and thermal Enthalpies -742.865912 Eh
Sum of electronic and thermal Free Energies -742.924514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8361 3.0599 0.3751 7.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6573 -86.4553 -95.6594 7.0305 -1.4327 3.2136

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