GENERAL INFO

Title: 000035808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -592.014367819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3086 -3.0337 1.6234 4.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7503 -57.0124 -81.7879 3.3451 -1.3942 -7.4783

JOB |

Energies

Energy Value Units
SCF Done: -592.014352352 Eh
Zero-point correction 0.257412 Eh
Thermal correction to Energy 0.270867 Eh
Thermal correction to Enthalpy 0.271812 Eh
Thermal correction to Gibbs Free Energy 0.215462 Eh
Sum of electronic and zero-point Energies -591.756940 Eh
Sum of electronic and thermal Energies -591.743485 Eh
Sum of electronic and thermal Enthalpies -591.742541 Eh
Sum of electronic and thermal Free Energies -591.798891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3530 3.5160 -0.5894 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5299 -54.7138 -83.8959 -4.4193 1.2402 0.1395

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