GENERAL INFO

Title: 000191530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -630.870343287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7788 1.5964 -2.5822 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2631 -84.7398 -91.7393 -1.6893 -5.9871 0.2933

JOB |

Energies

Energy Value Units
SCF Done: -630.870330279 Eh
Zero-point correction 0.270692 Eh
Thermal correction to Energy 0.285706 Eh
Thermal correction to Enthalpy 0.286650 Eh
Thermal correction to Gibbs Free Energy 0.228244 Eh
Sum of electronic and zero-point Energies -630.599638 Eh
Sum of electronic and thermal Energies -630.584625 Eh
Sum of electronic and thermal Enthalpies -630.583680 Eh
Sum of electronic and thermal Free Energies -630.642086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 2.2574 -2.2621 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0410 -85.2906 -91.9993 0.3965 -5.6086 0.3912

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