GENERAL INFO

Title: 000194922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118809
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: -744.336192940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3456 1.2277 -1.1842 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1972 -119.0300 -92.2147 15.3129 7.2357 -3.7145

JOB |

Energies

Energy Value Units
SCF Done: -744.336197773 Eh
Zero-point correction 0.298265 Eh
Thermal correction to Energy 0.314792 Eh
Thermal correction to Enthalpy 0.315736 Eh
Thermal correction to Gibbs Free Energy 0.252822 Eh
Sum of electronic and zero-point Energies -744.037932 Eh
Sum of electronic and thermal Energies -744.021406 Eh
Sum of electronic and thermal Enthalpies -744.020461 Eh
Sum of electronic and thermal Free Energies -744.083376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3168 1.1335 1.2821 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0772 -119.3950 -92.1163 -15.7602 5.8634 1.8922

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