GENERAL INFO

Title: 000278631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O
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: -667.954037134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3911 -6.1393 -1.5209 6.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6141 -89.9560 -90.8014 -23.7547 -7.1283 1.9805

JOB |

Energies

Energy Value Units
SCF Done: -667.954033158 Eh
Zero-point correction 0.270348 Eh
Thermal correction to Energy 0.285056 Eh
Thermal correction to Enthalpy 0.286000 Eh
Thermal correction to Gibbs Free Energy 0.227759 Eh
Sum of electronic and zero-point Energies -667.683686 Eh
Sum of electronic and thermal Energies -667.668977 Eh
Sum of electronic and thermal Enthalpies -667.668033 Eh
Sum of electronic and thermal Free Energies -667.726274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4596 6.1444 1.3845 6.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0996 -89.6322 -91.3064 24.2800 6.0937 1.2449

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