GENERAL INFO

Title: 000297179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189168
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: -669.154280853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3665 -5.1989 2.6497 5.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0815 -90.7236 -94.4364 -13.4180 7.3071 1.6260

JOB |

Energies

Energy Value Units
SCF Done: -669.154250722 Eh
Zero-point correction 0.292883 Eh
Thermal correction to Energy 0.308205 Eh
Thermal correction to Enthalpy 0.309149 Eh
Thermal correction to Gibbs Free Energy 0.249091 Eh
Sum of electronic and zero-point Energies -668.861368 Eh
Sum of electronic and thermal Energies -668.846046 Eh
Sum of electronic and thermal Enthalpies -668.845102 Eh
Sum of electronic and thermal Free Energies -668.905160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2498 5.7492 1.1422 5.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0116 -91.9545 -92.4234 -14.8647 -4.8792 -0.7537

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