GENERAL INFO

Title: 000075230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 1
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: -705.989545323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -2.8597 1.9321 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6030 -94.5870 -97.3886 -10.2642 6.8674 -2.0763

JOB |

Energies

Energy Value Units
SCF Done: -705.989574723 Eh
Zero-point correction 0.271591 Eh
Thermal correction to Energy 0.288717 Eh
Thermal correction to Enthalpy 0.289661 Eh
Thermal correction to Gibbs Free Energy 0.224469 Eh
Sum of electronic and zero-point Energies -705.717983 Eh
Sum of electronic and thermal Energies -705.700857 Eh
Sum of electronic and thermal Enthalpies -705.699913 Eh
Sum of electronic and thermal Free Energies -705.765106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 3.4061 -0.5546 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2395 -94.6426 -98.3861 11.7318 -2.1612 -0.4555

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