GENERAL INFO

Title: 000184143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3
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: -668.929525609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2268 3.4845 -0.8481 3.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0347 -103.3518 -89.2603 -0.4317 -9.3612 -3.2588

JOB |

Energies

Energy Value Units
SCF Done: -668.929538224 Eh
Zero-point correction 0.277151 Eh
Thermal correction to Energy 0.292912 Eh
Thermal correction to Enthalpy 0.293856 Eh
Thermal correction to Gibbs Free Energy 0.230698 Eh
Sum of electronic and zero-point Energies -668.652387 Eh
Sum of electronic and thermal Energies -668.636626 Eh
Sum of electronic and thermal Enthalpies -668.635682 Eh
Sum of electronic and thermal Free Energies -668.698840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3204 -3.5789 -0.0303 3.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3362 -100.5150 -94.2323 -1.5607 8.1277 -6.2116

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