GENERAL INFO

Title: 000262548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168328
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: -669.154526718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8939 -4.9644 -2.6961 6.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1012 -91.6859 -90.5995 -19.5183 -10.8572 1.7050

JOB |

Energies

Energy Value Units
SCF Done: -669.154433891 Eh
Zero-point correction 0.291834 Eh
Thermal correction to Energy 0.307121 Eh
Thermal correction to Enthalpy 0.308065 Eh
Thermal correction to Gibbs Free Energy 0.249504 Eh
Sum of electronic and zero-point Energies -668.862600 Eh
Sum of electronic and thermal Energies -668.847313 Eh
Sum of electronic and thermal Enthalpies -668.846369 Eh
Sum of electronic and thermal Free Energies -668.904930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1078 4.8780 -2.6144 6.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7849 -89.6884 -91.6156 -20.0237 10.1151 -1.3384

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