GENERAL INFO

Title: 000038697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 2
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: -820.340141371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6196 -0.8359 2.7727 2.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7770 -99.2225 -105.1131 -0.1164 -2.4630 -2.2535

JOB |

Energies

Energy Value Units
SCF Done: -820.340093728 Eh
Zero-point correction 0.306631 Eh
Thermal correction to Energy 0.324347 Eh
Thermal correction to Enthalpy 0.325292 Eh
Thermal correction to Gibbs Free Energy 0.258513 Eh
Sum of electronic and zero-point Energies -820.033463 Eh
Sum of electronic and thermal Energies -820.015746 Eh
Sum of electronic and thermal Enthalpies -820.014802 Eh
Sum of electronic and thermal Free Energies -820.081580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8417 -0.2086 2.8313 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9913 -100.5639 -104.6466 -0.3326 -2.5203 -3.3775

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