GENERAL INFO

Title: 000199235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 O 1
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: -631.011862006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9215 2.1288 -1.6145 3.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4877 -83.3239 -85.5497 -1.6117 5.6443 2.3048

JOB |

Energies

Energy Value Units
SCF Done: -631.011847080 Eh
Zero-point correction 0.281066 Eh
Thermal correction to Energy 0.298936 Eh
Thermal correction to Enthalpy 0.299881 Eh
Thermal correction to Gibbs Free Energy 0.232550 Eh
Sum of electronic and zero-point Energies -630.730781 Eh
Sum of electronic and thermal Energies -630.712911 Eh
Sum of electronic and thermal Enthalpies -630.711966 Eh
Sum of electronic and thermal Free Energies -630.779297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9851 -2.0437 -1.6079 3.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9787 -83.2462 -85.6878 -1.2279 -5.3243 -2.4118

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