GENERAL INFO

Title: 000296925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N3O
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: -669.147144622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3027 5.7553 0.9010 5.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7291 -93.2004 -93.1056 15.5228 1.6456 -2.2969

JOB |

Energies

Energy Value Units
SCF Done: -669.147183407 Eh
Zero-point correction 0.291207 Eh
Thermal correction to Energy 0.306946 Eh
Thermal correction to Enthalpy 0.307890 Eh
Thermal correction to Gibbs Free Energy 0.246962 Eh
Sum of electronic and zero-point Energies -668.855976 Eh
Sum of electronic and thermal Energies -668.840238 Eh
Sum of electronic and thermal Enthalpies -668.839293 Eh
Sum of electronic and thermal Free Energies -668.900222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 5.8990 0.0224 5.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9762 -91.8973 -92.3575 -16.8373 0.7117 0.3060

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