GENERAL INFO

Title: 000201505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119520
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: -781.222520131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8447 0.9226 2.3513 4.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2610 -99.7348 -103.9122 -9.6408 5.3163 1.2349

JOB |

Energies

Energy Value Units
SCF Done: -781.222487573 Eh
Zero-point correction 0.280328 Eh
Thermal correction to Energy 0.297616 Eh
Thermal correction to Enthalpy 0.298560 Eh
Thermal correction to Gibbs Free Energy 0.232647 Eh
Sum of electronic and zero-point Energies -780.942160 Eh
Sum of electronic and thermal Energies -780.924871 Eh
Sum of electronic and thermal Enthalpies -780.923927 Eh
Sum of electronic and thermal Free Energies -780.989840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9517 -1.0234 -2.1217 4.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8440 -99.6816 -104.5180 9.4845 -4.5972 1.5328

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