GENERAL INFO

Title: 000243711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147481
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: -669.162135200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7016 -5.0496 -3.3292 6.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2411 -94.7300 -91.5342 15.2981 11.8262 -0.7746

JOB |

Energies

Energy Value Units
SCF Done: -669.162104226 Eh
Zero-point correction 0.294155 Eh
Thermal correction to Energy 0.308878 Eh
Thermal correction to Enthalpy 0.309823 Eh
Thermal correction to Gibbs Free Energy 0.251942 Eh
Sum of electronic and zero-point Energies -668.867949 Eh
Sum of electronic and thermal Energies -668.853226 Eh
Sum of electronic and thermal Enthalpies -668.852282 Eh
Sum of electronic and thermal Free Energies -668.910162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8653 5.3200 -2.8336 6.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2333 -93.6423 -92.0678 17.1076 -10.0881 0.6397

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