GENERAL INFO

Title: 000154768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97437
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: -668.929650866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8557 0.4356 -0.4397 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1222 -97.0152 -97.4020 4.2631 0.5194 -1.5810

JOB |

Energies

Energy Value Units
SCF Done: -668.929662281 Eh
Zero-point correction 0.273399 Eh
Thermal correction to Energy 0.289623 Eh
Thermal correction to Enthalpy 0.290567 Eh
Thermal correction to Gibbs Free Energy 0.230637 Eh
Sum of electronic and zero-point Energies -668.656263 Eh
Sum of electronic and thermal Energies -668.640040 Eh
Sum of electronic and thermal Enthalpies -668.639095 Eh
Sum of electronic and thermal Free Energies -668.699025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8487 0.4785 0.4225 1.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3478 -96.8242 -97.6215 -4.3486 1.3335 1.4503

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