GENERAL INFO

Title: 000044228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -781.179087556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3685 2.8896 0.4671 3.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3013 -99.1496 -102.9236 12.6957 11.6630 2.7393

JOB |

Energies

Energy Value Units
SCF Done: -781.179061818 Eh
Zero-point correction 0.278559 Eh
Thermal correction to Energy 0.295549 Eh
Thermal correction to Enthalpy 0.296493 Eh
Thermal correction to Gibbs Free Energy 0.230307 Eh
Sum of electronic and zero-point Energies -780.900503 Eh
Sum of electronic and thermal Energies -780.883513 Eh
Sum of electronic and thermal Enthalpies -780.882569 Eh
Sum of electronic and thermal Free Energies -780.948755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3741 2.8438 -0.6830 3.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0252 -97.0917 -104.1722 15.8109 6.0698 0.6421

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