GENERAL INFO

Title: 000072807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -744.278972002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3857 0.7870 1.2931 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6818 -121.3448 -93.3250 -0.2563 -0.7582 -0.6393

JOB |

Energies

Energy Value Units
SCF Done: -744.278950931 Eh
Zero-point correction 0.296334 Eh
Thermal correction to Energy 0.312706 Eh
Thermal correction to Enthalpy 0.313650 Eh
Thermal correction to Gibbs Free Energy 0.252108 Eh
Sum of electronic and zero-point Energies -743.982617 Eh
Sum of electronic and thermal Energies -743.966245 Eh
Sum of electronic and thermal Enthalpies -743.965301 Eh
Sum of electronic and thermal Free Energies -744.026843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3760 -0.8005 -1.3026 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3846 -121.3099 -93.3263 0.7358 0.8858 -0.8029

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